CID 479569

(+/-)-1-cyclopropyl-8-((3s,4s)-3,4'-diamino-4-vinyl-[1,3']bipyrrolidinyl-1'-yl)-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C24H30FN5O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC(C(C4)N5C[C@@H]([C@@H](C5)N)C=C)N
InChI
InChI=1S/C24H30FN5O3/c1-3-13-7-28(9-18(13)26)20-11-29(10-19(20)27)22-12(2)21-15(14-4-5-14)6-16(24(32)33)23(31)30(21)8-17(22)25/h3,6,8,13-14,18-20H,1,4-5,7,9-11,26-27H2,2H3,(H,32,33)/t13-,18+,19?,20?/m0/s1
InChIKey
PGFCMEAIRBTPCX-UKJJHFOQSA-N
Compound name
8-[3-amino-4-[(3S,4S)-3-amino-4-ethenylpyrrolidin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.23328 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.24056 208.4
[M+Na]+ 478.22250 217.2
[M-H]- 454.22600 216.0
[M+NH4]+ 473.26710 212.2
[M+K]+ 494.19644 207.3
[M+H-H2O]+ 438.23054 200.6
[M+HCOO]- 500.23148 220.7
[M+CH3COO]- 514.24713 215.0
[M+Na-2H]- 476.20795 198.7
[M]+ 455.23273 206.1
[M]- 455.23383 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.