CID 479790

1-cyclopropyl-7-fluoro-9-methyl-8-((4as,7as)-1-methyl-octahydro-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C22H26FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@@H]5CCCN([C@@H]5C4)C
InChI
InChI=1S/C22H26FN3O3/c1-12-19-15(13-5-6-13)8-16(22(28)29)21(27)26(19)10-17(23)20(12)25-9-14-4-3-7-24(2)18(14)11-25/h8,10,13-14,18H,3-7,9,11H2,1-2H3,(H,28,29)/t14-,18+/m0/s1
InChIKey
YBTMFIFRZOODEC-KBXCAEBGSA-N
Compound name
8-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

399.19583 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.20311 202.7
[M+Na]+ 422.18505 212.5
[M-H]- 398.18855 207.7
[M+NH4]+ 417.22965 208.4
[M+K]+ 438.15899 203.7
[M+H-H2O]+ 382.19309 192.9
[M+HCOO]- 444.19403 212.0
[M+CH3COO]- 458.20968 209.8
[M+Na-2H]- 420.17050 197.3
[M]+ 399.19528 202.1
[M]- 399.19638 202.1
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.