Metabolite (S)-M1

Name

(S)-M1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

R99EE080JS

CAS number

Not Available

Weight

Average: 280.328
Monoisotopic: 280.15354052

Chemical Formula

C₁₃H₂₀N₄O₃

InChI Key

NSMXQKNUPPXBRG-UHFFFAOYSA-N

InChI

InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3

IUPAC Name

1-(5-hydroxyhexyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

CC(O)CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0090000000-778278212a3256117503
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-0290000000-2ca1a3dd0c22d31e63c7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-1790000000-4d1f6d6b1b09cb5235f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-3950000000-52ee22108b0af4e67313
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08ml-2910000000-e1f065e3b2085bf3fc98
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06r6-7920000000-44deb11542872b0af72c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.66258	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.02058	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.11372	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties