CID 488592

4h-quinolizine-3-carboxylic acid, 8-[4-[[(2s)-2-amino-1-oxopropyl]amino]hexahydro-4-methylcyclopenta[c]pyrrol-2(1h)-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-, monohydrochloride

Structural Information

Molecular Formula
C25H31FN4O4
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC5CCC(C5C4)(C)NC(=O)[C@H](C)N
InChI
InChI=1S/C25H31FN4O4/c1-12-20-16(14-4-5-14)8-17(24(33)34)23(32)30(20)11-19(26)21(12)29-9-15-6-7-25(3,18(15)10-29)28-22(31)13(2)27/h8,11,13-15,18H,4-7,9-10,27H2,1-3H3,(H,28,31)(H,33,34)/t13-,15?,18?,25?/m0/s1
InChIKey
UAHAYJQGJPXKNA-VHEIZJACSA-N
Compound name
8-[4-[[(2S)-2-aminopropanoyl]amino]-4-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.23294 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.24022 206.1
[M+Na]+ 493.22216 213.7
[M-H]- 469.22566 212.6
[M+NH4]+ 488.26676 213.2
[M+K]+ 509.19610 206.7
[M+H-H2O]+ 453.23020 200.4
[M+HCOO]- 515.23114 217.4
[M+CH3COO]- 529.24679 243.6
[M+Na-2H]- 491.20761 199.7
[M]+ 470.23239 206.9
[M]- 470.23349 206.9
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.