PubChemLite - Nsc732558 (C32H32FN7O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)F)N(C3=O)CN5CCN(CC5)C6=CC=C(C=C6)OC)C

InChI

InChI=1S/C32H32FN7O4S/c1-21-18-22(2)35-32(34-21)37-45(42,43)27-11-5-24(6-12-27)36-30-28-19-23(33)4-13-29(28)40(31(30)41)20-38-14-16-39(17-15-38)25-7-9-26(44-3)10-8-25/h4-13,18-19H,14-17,20H2,1-3H3,(H,34,35,37)

InChIKey

RZGCRVOZBLNVLF-UHFFFAOYSA-N

Compound name

N-(4,6-dimethylpyrimidin-2-yl)-4-[[5-fluoro-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxoindol-3-ylidene]amino]benzenesulfonamide

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]+	630.22933	252.1
[M+Na]+	652.21127	258.3
[M-H]-	628.21477	261.9
[M+NH4]+	647.25587	249.1
[M+K]+	668.18521	249.6
[M+H-H2O]+	612.21931	237.4
[M+HCOO]-	674.22025	259.1
[M+CH3COO]-	688.23590	255.4
[M+Na-2H]-	650.19672	249.7
[M]+	629.22150	252.9
[M]-	629.22260	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.22933

252.1

[M+Na]+

652.21127

258.3

[M-H]-

628.21477

261.9

[M+NH4]+

647.25587

249.1

[M+K]+

668.18521

249.6

[M+H-H2O]+

612.21931

237.4

[M+HCOO]-

674.22025

259.1

[M+CH3COO]-

688.23590

255.4

[M+Na-2H]-

650.19672

249.7

[M]+

629.22150

252.9

[M]-

629.22260

252.9

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

Nsc732558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe