PubChemLite - 4sc-203 (C33H38N8O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OC)NC(=O)NC2=NC3=C(S2)C=C(C=C3)NC4=NC=NC5=CC(=C(C=C54)OC)OCCCN6CCN(CC6)C

InChI

InChI=1S/C33H38N8O4S/c1-21-6-9-27(43-3)26(16-21)37-32(42)39-33-38-24-8-7-22(17-30(24)46-33)36-31-23-18-28(44-4)29(19-25(23)34-20-35-31)45-15-5-10-41-13-11-40(2)12-14-41/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,39,42)

InChIKey

MAFACRSJGNJHCF-UHFFFAOYSA-N

Compound name

1-(2-methoxy-5-methylphenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea

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]+	643.28098	244.9
[M+Na]+	665.26292	248.9
[M-H]-	641.26642	252.5
[M+NH4]+	660.30752	242.0
[M+K]+	681.23686	241.8
[M+H-H2O]+	625.27096	231.7
[M+HCOO]-	687.27190	253.9
[M+CH3COO]-	701.28755	247.9
[M+Na-2H]-	663.24837	246.1
[M]+	642.27315	250.3
[M]-	642.27425	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.28098

244.9

[M+Na]+

665.26292

248.9

[M-H]-

641.26642

252.5

[M+NH4]+

660.30752

242.0

[M+K]+

681.23686

241.8

[M+H-H2O]+

625.27096

231.7

[M+HCOO]-

687.27190

253.9

[M+CH3COO]-

701.28755

247.9

[M+Na-2H]-

663.24837

246.1

[M]+

642.27315

250.3

[M]-

642.27425

250.3

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

4sc-203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe