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]+ 300.159406 170.4
[M+Na]+ 322.141348 176.9
[M-H]- 298.144854 173.0
[M+NH4]+ 317.185953 190.1
[M+K]+ 338.115288 171.7
[M+H-H2O]+ 282.149390 163.5
[M+HCOO]- 344.150331 181.5
[M+CH3COO]- 358.165981 180.0
[M+Na-2H]- 320.126796 171.8
[M]+ 299.15158142 165.9
[M]- 299.15267858 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.