Metabolite 3-(4-carboxybenzylidene)camphor

Name

3-(4-carboxybenzylidene)camphor

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 284.355
Monoisotopic: 284.141244504

Chemical Formula

C₁₈H₂₀O₃

InChI Key

HMSMJOAPDYWJND-JLHYYAGUSA-N

InChI

InChI=1S/C18H20O3/c1-17(2)14-8-9-18(17,3)15(19)13(14)10-11-4-6-12(7-5-11)16(20)21/h4-7,10,14H,8-9H2,1-3H3,(H,20,21)/b13-10+

IUPAC Name

4-{[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]methyl}benzoic acid

SMILES

CC1(C)C2CCC1(C)C(=O)\C2=C\C1=CC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0090000000-034f72bedcc652774cac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-af174e2536a46a0ce16e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-1580a2d4ae8ba533e308
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0950000000-6f694534a745cb80d634
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-608d8c8d94a14d28680a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gbl-2920000000-0f6cd89b6f3401c0d649

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.53697	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.89497	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.98811	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties