PubChemLite - Nsc732554 (C32H33N7O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=CC=CC=C4N(C3=O)CN5CCN(CC5)C6=CC=C(C=C6)OC)C

InChI

InChI=1S/C32H33N7O4S/c1-22-20-23(2)34-32(33-22)36-44(41,42)27-14-8-24(9-15-27)35-30-28-6-4-5-7-29(28)39(31(30)40)21-37-16-18-38(19-17-37)25-10-12-26(43-3)13-11-25/h4-15,20H,16-19,21H2,1-3H3,(H,33,34,36)

InChIKey

ACYPSEIXNBVHNJ-UHFFFAOYSA-N

Compound name

N-(4,6-dimethylpyrimidin-2-yl)-4-[[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]+	612.23873	247.4
[M+Na]+	634.22067	252.8
[M-H]-	610.22417	258.1
[M+NH4]+	629.26527	244.9
[M+K]+	650.19461	244.5
[M+H-H2O]+	594.22871	233.3
[M+HCOO]-	656.22965	255.5
[M+CH3COO]-	670.24530	251.0
[M+Na-2H]-	632.20612	246.2
[M]+	611.23090	248.4
[M]-	611.23200	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.23873

247.4

[M+Na]+

634.22067

252.8

[M-H]-

610.22417

258.1

[M+NH4]+

629.26527

244.9

[M+K]+

650.19461

244.5

[M+H-H2O]+

594.22871

233.3

[M+HCOO]-

656.22965

255.5

[M+CH3COO]-

670.24530

251.0

[M+Na-2H]-

632.20612

246.2

[M]+

611.23090

248.4

[M]-

611.23200

248.4

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

Nsc732554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe