CID 488618

4h-quinolizine-3-carboxylic acid, 8-[(3r)-3-[[(2s)-2-amino-1-oxopropyl]amino]-1-piperidinyl]-1-cyclopropyl-7-fluoro-1,9a-dihydro-9-methyl-4-oxo-

Structural Information

Molecular Formula
C22H29FN4O4
SMILES
CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC[C@H](C4)NC(=O)[C@H](C)N
InChI
InChI=1S/C22H29FN4O4/c1-11-18-15(13-5-6-13)8-16(22(30)31)21(29)27(18)10-17(23)19(11)26-7-3-4-14(9-26)25-20(28)12(2)24/h8,10,12-15,18H,3-7,9,24H2,1-2H3,(H,25,28)(H,30,31)/t12-,14+,15?,18?/m0/s1
InChIKey
CBHPBYRWEMYIPW-DPWBBVDGSA-N
Compound name
8-[(3R)-3-[[(2S)-2-aminopropanoyl]amino]piperidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2173 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22458 201.9
[M+Na]+ 455.20652 206.9
[M-H]- 431.21002 206.0
[M+NH4]+ 450.25112 203.9
[M+K]+ 471.18046 200.5
[M+H-H2O]+ 415.21456 192.7
[M+HCOO]- 477.21550 211.1
[M+CH3COO]- 491.23115 238.0
[M+Na-2H]- 453.19197 196.1
[M]+ 432.21675 197.6
[M]- 432.21785 197.6
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.