CID 163076668

4s,7s,7as)-4-hydroxy-2,4,7-trimethyl-1,3,7,7a-tetrahydrocyclopenta[c]pyridin-6-one

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

C[C@H]1[C@@H]2CN(C[C@@](C2=CC1=O)(C)O)C

InChI

InChI=1S/C11H17NO2/c1-7-8-5-12(3)6-11(2,14)9(8)4-10(7)13/h4,7-8,14H,5-6H2,1-3H3/t7-,8-,11+/m0/s1

InChIKey

HSCGGKMCCLYDMN-DKCNOQQISA-N

Compound name

(4S,7S,7aS)-4-hydroxy-2,4,7-trimethyl-1,3,7,7a-tetrahydrocyclopenta[c]pyridin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.12593 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	196.133206	142.3
[M+Na]+	218.115148	151.7
[M-H]-	194.118654	144.6
[M+NH4]+	213.159753	165.5
[M+K]+	234.089088	148.8
[M+H-H2O]+	178.123190	137.9
[M+HCOO]-	240.124131	160.3
[M+CH3COO]-	254.139781	183.3
[M+Na-2H]-	216.100596	145.3
[M]+	195.12538142	140.9
[M]-	195.12647858	140.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.