CID 479803

8-[(5r)-5-[[(2s)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C22H25FN4O4
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC5C[C@@]5(C4)NC(=O)[C@H](C)N
InChI
InChI=1S/C22H25FN4O4/c1-10-17-14(12-3-4-12)5-15(21(30)31)20(29)27(17)8-16(23)18(10)26-7-13-6-22(13,9-26)25-19(28)11(2)24/h5,8,11-13H,3-4,6-7,9,24H2,1-2H3,(H,25,28)(H,30,31)/t11-,13?,22-/m0/s1
InChIKey
SAWLECGSWVGHTL-ZSYDNWNESA-N
Compound name
8-[(1R)-1-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-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

428.18597 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19325 199.1
[M+Na]+ 451.17519 206.6
[M-H]- 427.17869 204.6
[M+NH4]+ 446.21979 200.5
[M+K]+ 467.14913 200.0
[M+H-H2O]+ 411.18323 194.5
[M+HCOO]- 473.18417 209.8
[M+CH3COO]- 487.19982 238.3
[M+Na-2H]- 449.16064 195.2
[M]+ 428.18542 202.8
[M]- 428.18652 202.8
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.