PubChemLite - Schembl679136 (C21H24FN3O3)

Structural Information

Molecular Formula

SMILES

CN1CCCC2C1CN(C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C21H24FN3O3/c1-23-6-2-3-12-9-24(11-19(12)23)18-8-17-14(7-16(18)22)20(26)15(21(27)28)10-25(17)13-4-5-13/h7-8,10,12-13,19H,2-6,9,11H2,1H3,(H,27,28)

InChIKey

QKYHBFXUZAFUEH-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-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]+	386.18746	198.0
[M+Na]+	408.16940	207.3
[M-H]-	384.17290	202.8
[M+NH4]+	403.21400	204.0
[M+K]+	424.14334	198.9
[M+H-H2O]+	368.17744	188.0
[M+HCOO]-	430.17838	207.7
[M+CH3COO]-	444.19403	205.1
[M+Na-2H]-	406.15485	193.8
[M]+	385.17963	196.6
[M]-	385.18073	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.18746

198.0

[M+Na]+

408.16940

207.3

[M-H]-

384.17290

202.8

[M+NH4]+

403.21400

204.0

[M+K]+

424.14334

198.9

[M+H-H2O]+

368.17744

188.0

[M+HCOO]-

430.17838

207.7

[M+CH3COO]-

444.19403

205.1

[M+Na-2H]-

406.15485

193.8

[M]+

385.17963

196.6

[M]-

385.18073

196.6

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

Schembl679136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe