CID 488543

4h-quinolizine-3-carboxylic acid, 8-[(3s)-3-[[(2s)-2-amino-3-methyl-1-oxopentyl]amino]-1-pyrrolidinyl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-

Structural Information

Molecular Formula
C23H29FN4O4
SMILES
CCC[C@@H](C(=O)N[C@H]1CCN(C1)C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4)C)N
InChI
InChI=1S/C23H29FN4O4/c1-3-4-18(25)21(29)26-14-7-8-27(10-14)20-12(2)19-15(13-5-6-13)9-16(23(31)32)22(30)28(19)11-17(20)24/h9,11,13-14,18H,3-8,10,25H2,1-2H3,(H,26,29)(H,31,32)/t14-,18-/m0/s1
InChIKey
WOCVZABAKZUPOA-KSSFIOAISA-N
Compound name
8-[(3S)-3-[[(2S)-2-aminopentanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

444.2173 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22458 202.2
[M+Na]+ 467.20652 209.2
[M-H]- 443.21002 207.7
[M+NH4]+ 462.25112 205.8
[M+K]+ 483.18046 201.7
[M+H-H2O]+ 427.21456 193.8
[M+HCOO]- 489.21550 216.0
[M+CH3COO]- 503.23115 239.1
[M+Na-2H]- 465.19197 196.4
[M]+ 444.21675 203.0
[M]- 444.21785 203.0
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.