PubChemLite - 1-cyclopropyl-8-(1,1-difluoro-methoxy)-7-(3-methyl-2,3-dihydro-1h-isoindol-5-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid (C23H20F2N2O4)

Structural Information

Molecular Formula

SMILES

CC1C2=C(CN1)C=CC(=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F

InChI

InChI=1S/C23H20F2N2O4/c1-11-17-8-12(2-3-13(17)9-26-11)15-6-7-16-19(21(15)31-23(24)25)27(14-4-5-14)10-18(20(16)28)22(29)30/h2-3,6-8,10-11,14,23,26H,4-5,9H2,1H3,(H,29,30)

InChIKey

PGIKSXSGTWERGT-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2,3-dihydro-1H-isoindol-5-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]+	427.14638	196.5
[M+Na]+	449.12832	206.7
[M-H]-	425.13182	201.0
[M+NH4]+	444.17292	201.5
[M+K]+	465.10226	198.0
[M+H-H2O]+	409.13636	186.8
[M+HCOO]-	471.13730	207.9
[M+CH3COO]-	485.15295	204.1
[M+Na-2H]-	447.11377	193.3
[M]+	426.13855	197.8
[M]-	426.13965	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.14638

196.5

[M+Na]+

449.12832

206.7

[M-H]-

425.13182

201.0

[M+NH4]+

444.17292

201.5

[M+K]+

465.10226

198.0

[M+H-H2O]+

409.13636

186.8

[M+HCOO]-

471.13730

207.9

[M+CH3COO]-

485.15295

204.1

[M+Na-2H]-

447.11377

193.3

[M]+

426.13855

197.8

[M]-

426.13965

197.8

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

1-cyclopropyl-8-(1,1-difluoro-methoxy)-7-(3-methyl-2,3-dihydro-1h-isoindol-5-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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