PubChemLite - Chembl132145 (C20H24FN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24FN3O3/c1-10-5-6-23(9-16(10)22)18-11(2)17-13(12-3-4-12)7-14(20(26)27)19(25)24(17)8-15(18)21/h7-8,10,12,16H,3-6,9,22H2,1-2H3,(H,26,27)/t10-,16-/m1/s1

InChIKey

OPGBFXUKEQRDKW-QLJPJBMISA-N

Compound name

8-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-1-cyclopropyl-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	191.4
[M+Na]+	396.16940	201.3
[M-H]-	372.17290	197.0
[M+NH4]+	391.21400	196.7
[M+K]+	412.14334	193.6
[M+H-H2O]+	356.17744	181.8
[M+HCOO]-	418.17838	204.5
[M+CH3COO]-	432.19403	224.7
[M+Na-2H]-	394.15485	188.3
[M]+	373.17963	190.4
[M]-	373.18073	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.18746

191.4

[M+Na]+

396.16940

201.3

[M-H]-

372.17290

197.0

[M+NH4]+

391.21400

196.7

[M+K]+

412.14334

193.6

[M+H-H2O]+

356.17744

181.8

[M+HCOO]-

418.17838

204.5

[M+CH3COO]-

432.19403

224.7

[M+Na-2H]-

394.15485

188.3

[M]+

373.17963

190.4

[M]-

373.18073

190.4

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

Chembl132145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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