PubChemLite - Schembl7499749 (C20H24FN3O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4)C

InChI

InChI=1S/C20H24FN3O3/c1-10-7-23(8-11(2)22-10)18-12(3)17-14(13-4-5-13)6-15(20(26)27)19(25)24(17)9-16(18)21/h6,9-11,13,22H,4-5,7-8H2,1-3H3,(H,26,27)/t10-,11+

InChIKey

DQCKTCSKHYOPNI-PHIMTYICSA-N

Compound name

1-cyclopropyl-8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-7-fluoro-9-methyl-4-oxoquinolizine-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]+	374.18746	196.4
[M+Na]+	396.16940	206.7
[M-H]-	372.17290	199.8
[M+NH4]+	391.21400	200.2
[M+K]+	412.14334	197.9
[M+H-H2O]+	356.17744	186.2
[M+HCOO]-	418.17838	206.3
[M+CH3COO]-	432.19403	220.7
[M+Na-2H]-	394.15485	192.8
[M]+	373.17963	195.4
[M]-	373.18073	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.18746

196.4

[M+Na]+

396.16940

206.7

[M-H]-

372.17290

199.8

[M+NH4]+

391.21400

200.2

[M+K]+

412.14334

197.9

[M+H-H2O]+

356.17744

186.2

[M+HCOO]-

418.17838

206.3

[M+CH3COO]-

432.19403

220.7

[M+Na-2H]-

394.15485

192.8

[M]+

373.17963

195.4

[M]-

373.18073

195.4

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

Schembl7499749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe