CID 479786

(+/-)-8-((3ar,7as)-3a-aminomethyl-octahydro-isoindol-2-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C23H28FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H]5CCCC[C@]5(C4)CN
InChI
InChI=1S/C23H28FN3O3/c1-13-19-16(14-5-6-14)8-17(22(29)30)21(28)27(19)10-18(24)20(13)26-9-15-4-2-3-7-23(15,11-25)12-26/h8,10,14-15H,2-7,9,11-12,25H2,1H3,(H,29,30)/t15-,23-/m1/s1
InChIKey
SKOLNNBHSKAUMT-IQMFZBJNSA-N
Compound name
8-[(3aS,7aR)-7a-(aminomethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

413.21146 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.21874 199.3
[M+Na]+ 436.20068 208.0
[M-H]- 412.20418 205.0
[M+NH4]+ 431.24528 207.1
[M+K]+ 452.17462 200.3
[M+H-H2O]+ 396.20872 190.8
[M+HCOO]- 458.20966 209.8
[M+CH3COO]- 472.22531 206.5
[M+Na-2H]- 434.18613 196.0
[M]+ 413.21091 197.5
[M]- 413.21201 197.5
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.