PubChemLite - Schembl8574465 (C22H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@H](C4)[C@@H]5CCCN5

InChI

InChI=1S/C22H26FN3O3/c1-12-19-15(13-4-5-13)9-16(22(28)29)21(27)26(19)11-17(23)20(12)25-8-6-14(10-25)18-3-2-7-24-18/h9,11,13-14,18,24H,2-8,10H2,1H3,(H,28,29)/t14-,18+/m1/s1

InChIKey

XUUMKCXZRUZDLD-KDOFPFPSSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[(3R)-3-[(2S)-pyrrolidin-2-yl]pyrrolidin-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]+	400.20311	194.9
[M+Na]+	422.18505	203.2
[M-H]-	398.18855	201.3
[M+NH4]+	417.22965	200.5
[M+K]+	438.15899	194.4
[M+H-H2O]+	382.19309	186.3
[M+HCOO]-	444.19403	205.6
[M+CH3COO]-	458.20968	202.1
[M+Na-2H]-	420.17050	187.3
[M]+	399.19528	192.2
[M]-	399.19638	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.20311

194.9

[M+Na]+

422.18505

203.2

[M-H]-

398.18855

201.3

[M+NH4]+

417.22965

200.5

[M+K]+

438.15899

194.4

[M+H-H2O]+

382.19309

186.3

[M+HCOO]-

444.19403

205.6

[M+CH3COO]-

458.20968

202.1

[M+Na-2H]-

420.17050

187.3

[M]+

399.19528

192.2

[M]-

399.19638

192.2

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

Schembl8574465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe