PubChemLite - Schembl7503333 (C22H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)N5C=CC=C5

InChI

InChI=1S/C22H22FN3O3/c1-13-19-16(14-4-5-14)10-17(22(28)29)21(27)26(19)12-18(23)20(13)25-9-6-15(11-25)24-7-2-3-8-24/h2-3,7-8,10,12,14-15H,4-6,9,11H2,1H3,(H,28,29)/t15-/m0/s1

InChIKey

HCPQOPDDSFPOJQ-HNNXBMFYSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[(3S)-3-pyrrol-1-ylpyrrolidin-1-yl]quinolizine-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.17180	193.5
[M+Na]+	418.15374	204.9
[M-H]-	394.15724	202.3
[M+NH4]+	413.19834	200.1
[M+K]+	434.12768	196.3
[M+H-H2O]+	378.16178	184.4
[M+HCOO]-	440.16272	209.8
[M+CH3COO]-	454.17837	202.8
[M+Na-2H]-	416.13919	188.8
[M]+	395.16397	196.3
[M]-	395.16507	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.17180

193.5

[M+Na]+

418.15374

204.9

[M-H]-

394.15724

202.3

[M+NH4]+

413.19834

200.1

[M+K]+

434.12768

196.3

[M+H-H2O]+

378.16178

184.4

[M+HCOO]-

440.16272

209.8

[M+CH3COO]-

454.17837

202.8

[M+Na-2H]-

416.13919

188.8

[M]+

395.16397

196.3

[M]-

395.16507

196.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl7503333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe