PubChemLite - Schembl7014405 (C23H21FN2O4)

Structural Information

Molecular Formula

SMILES

CC1C2=C(CN1)C=CC(=C2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C23H21FN2O4/c1-11-15-7-12(3-4-13(15)9-25-11)19-18(24)8-16-20(22(19)30-2)26(14-5-6-14)10-17(21(16)27)23(28)29/h3-4,7-8,10-11,14,25H,5-6,9H2,1-2H3,(H,28,29)

InChIKey

FUKSXUKXAVGNDH-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-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]+	409.15581	196.8
[M+Na]+	431.13775	208.2
[M-H]-	407.14125	203.0
[M+NH4]+	426.18235	203.0
[M+K]+	447.11169	199.4
[M+H-H2O]+	391.14579	188.0
[M+HCOO]-	453.14673	210.1
[M+CH3COO]-	467.16238	205.3
[M+Na-2H]-	429.12320	194.3
[M]+	408.14798	200.0
[M]-	408.14908	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.15581

196.8

[M+Na]+

431.13775

208.2

[M-H]-

407.14125

203.0

[M+NH4]+

426.18235

203.0

[M+K]+

447.11169

199.4

[M+H-H2O]+

391.14579

188.0

[M+HCOO]-

453.14673

210.1

[M+CH3COO]-

467.16238

205.3

[M+Na-2H]-

429.12320

194.3

[M]+

408.14798

200.0

[M]-

408.14908

200.0

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

Schembl7014405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe