PubChemLite - 1-cyclopropyl-8-methoxy-7-(3-methylisoindolin-5-yl)-4-oxo-quinoline-3-carboxylic acid (C23H22N2O4)

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

InChI

InChI=1S/C23H22N2O4/c1-12-18-9-13(3-4-14(18)10-24-12)16-7-8-17-20(22(16)29-2)25(15-5-6-15)11-19(21(17)26)23(27)28/h3-4,7-9,11-12,15,24H,5-6,10H2,1-2H3,(H,27,28)

InChIKey

BJJXSFIUJTWIQV-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-methoxy-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]+	391.16524	194.5
[M+Na]+	413.14718	205.1
[M-H]-	389.15068	201.7
[M+NH4]+	408.19178	201.2
[M+K]+	429.12112	196.8
[M+H-H2O]+	373.15522	186.5
[M+HCOO]-	435.15616	208.9
[M+CH3COO]-	449.17181	203.2
[M+Na-2H]-	411.13263	193.2
[M]+	390.15741	198.2
[M]-	390.15851	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.16524

194.5

[M+Na]+

413.14718

205.1

[M-H]-

389.15068

201.7

[M+NH4]+

408.19178

201.2

[M+K]+

429.12112

196.8

[M+H-H2O]+

373.15522

186.5

[M+HCOO]-

435.15616

208.9

[M+CH3COO]-

449.17181

203.2

[M+Na-2H]-

411.13263

193.2

[M]+

390.15741

198.2

[M]-

390.15851

198.2

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

1-cyclopropyl-8-methoxy-7-(3-methylisoindolin-5-yl)-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe