CID 129626682

Pyridinestrone acid anion

Structural Information

Molecular Formula
C18H21NO3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)O
InChI
InChI=1S/C18H21NO3/c1-18-9-8-10-11(13(18)4-7-16(18)20)2-5-14-12(10)3-6-15(19-14)17(21)22/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,21,22)/t10-,11+,13-,18-/m0/s1
InChIKey
SSCPJWFEGZXWAB-IMEWIIRVSA-N
Compound name
(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2H-indeno[5,4-f]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 170.4
[M+Na]+ 322.14135 176.9
[M-H]- 298.14485 173.0
[M+NH4]+ 317.18595 190.1
[M+K]+ 338.11529 171.7
[M+H-H2O]+ 282.14939 163.5
[M+HCOO]- 344.15033 181.5
[M+CH3COO]- 358.16598 180.0
[M+Na-2H]- 320.12680 171.8
[M]+ 299.15158 165.9
[M]- 299.15268 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.