CID 479599

8-[(3s)-3-[[(2s)-2-[[(2s)-2-aminopropanoyl]amino]propanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C24H30FN5O5
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)NC(=O)[C@H](C)NC(=O)[C@H](C)N
InChI
InChI=1S/C24H30FN5O5/c1-11-19-16(14-4-5-14)8-17(24(34)35)23(33)30(19)10-18(25)20(11)29-7-6-15(9-29)28-22(32)13(3)27-21(31)12(2)26/h8,10,12-15H,4-7,9,26H2,1-3H3,(H,27,31)(H,28,32)(H,34,35)/t12-,13-,15-/m0/s1
InChIKey
SLUBKMXVBFMUEV-YDHLFZDLSA-N
Compound name
8-[(3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]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

1
References

0
Patents

487.22308 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.23036 207.7
[M+Na]+ 510.21230 212.8
[M-H]- 486.21580 213.2
[M+NH4]+ 505.25690 209.0
[M+K]+ 526.18624 206.8
[M+H-H2O]+ 470.22034 200.0
[M+HCOO]- 532.22128 220.7
[M+CH3COO]- 546.23693 250.1
[M+Na-2H]- 508.19775 200.9
[M]+ 487.22253 208.0
[M]- 487.22363 208.0
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.