PubChemLite - Chembl134518 (C20H24FN3O3)

Structural Information

Molecular Formula

SMILES

CCN[C@H]1CCN(C1)C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4)C

InChI

InChI=1S/C20H24FN3O3/c1-3-22-13-6-7-23(9-13)18-11(2)17-14(12-4-5-12)8-15(20(26)27)19(25)24(17)10-16(18)21/h8,10,12-13,22H,3-7,9H2,1-2H3,(H,26,27)/t13-/m0/s1

InChIKey

ICEFTLYIAANHCD-ZDUSSCGKSA-N

Compound name

1-cyclopropyl-8-[(3S)-3-(ethylamino)pyrrolidin-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	187.9
[M+Na]+	396.16940	197.7
[M-H]-	372.17290	194.2
[M+NH4]+	391.21400	195.1
[M+K]+	412.14334	189.8
[M+H-H2O]+	356.17744	179.1
[M+HCOO]-	418.17838	203.8
[M+CH3COO]-	432.19403	223.1
[M+Na-2H]-	394.15485	185.1
[M]+	373.17963	189.5
[M]-	373.18073	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.18746

187.9

[M+Na]+

396.16940

197.7

[M-H]-

372.17290

194.2

[M+NH4]+

391.21400

195.1

[M+K]+

412.14334

189.8

[M+H-H2O]+

356.17744

179.1

[M+HCOO]-

418.17838

203.8

[M+CH3COO]-

432.19403

223.1

[M+Na-2H]-

394.15485

185.1

[M]+

373.17963

189.5

[M]-

373.18073

189.5

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

Chembl134518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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