Metabolite 2-methoxyestrone

Name

2-methoxyestrone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SJ5857RRL3

CAS number

Not Available

Weight

Average: 300.3921
Monoisotopic: 300.172544634

Chemical Formula

C₁₉H₂₄O₃

InChI Key

WHEUWNKSCXYKBU-QPWUGHHJSA-N

InChI

InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1

IUPAC Name

(3aS,3bR,9bS,11aS)-7-hydroxy-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	GC-MS	splash10-0v00-3962100000-dc012225743e8174ee72
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	GC-MS	splash10-0ufr-4962100000-5be9e66baad9de695043
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fg9-1390000000-61eb2b2fc7bb1d35c435
GC-MS Spectrum - GC-MS	GC-MS	splash10-0v00-3962100000-dc012225743e8174ee72
GC-MS Spectrum - GC-MS	GC-MS	splash10-0ufr-4962100000-5be9e66baad9de695043
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-0udi-0119000000-0bdc31d3bf6c50adcb9b
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-000i-0920000000-5046a6edcda6f0db50bb
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-0fa9-1900000000-dcf45f9d507508937962
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0089000000-3fdc6621ea29cd74eff1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-92366fcc50c1d5336173
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-1fd1bbe8d68ae129e201
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kai-2392000000-451ed1c6aac96e9ca71f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0m91-0090000000-c9e1335319093ac92691
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zi1-3940000000-7e657a133165268afb4b
1H NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.5740459	predicted	DarkChem Lite v0.1.0
[M-H]-	183.6463459	predicted	DarkChem Lite v0.1.0
[M-H]-	180.09991	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.0366459	predicted	DarkChem Lite v0.1.0
[M+H]+	185.5143459	predicted	DarkChem Lite v0.1.0
[M+H]+	182.49548	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.4558459	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.9823459	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.75856	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties