PubChemLite - 98064-13-2 (C32H26N4O4S4)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=NC6=C(S5)C=C(C=C6)OCC

InChI

InChI=1S/C32H26N4O4S4/c1-3-39-19-13-15-23-27(17-19)41-31(33-23)35-29(37)21-9-5-7-11-25(21)43-44-26-12-8-6-10-22(26)30(38)36-32-34-24-16-14-20(40-4-2)18-28(24)42-32/h5-18H,3-4H2,1-2H3,(H,33,35,37)(H,34,36,38)

InChIKey

VXSRZYPNFZZCEY-UHFFFAOYSA-N

Compound name

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]disulfanyl]benzamide

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]+	659.09098	241.6
[M+Na]+	681.07292	250.4
[M-H]-	657.07642	251.1
[M+NH4]+	676.11752	245.7
[M+K]+	697.04686	240.8
[M+H-H2O]+	641.08096	236.8
[M+HCOO]-	703.08190	245.2
[M+CH3COO]-	717.09755	246.5
[M+Na-2H]-	679.05837	246.1
[M]+	658.08315	249.9
[M]-	658.08425	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.09098

241.6

[M+Na]+

681.07292

250.4

[M-H]-

657.07642

251.1

[M+NH4]+

676.11752

245.7

[M+K]+

697.04686

240.8

[M+H-H2O]+

641.08096

236.8

[M+HCOO]-

703.08190

245.2

[M+CH3COO]-

717.09755

246.5

[M+Na-2H]-

679.05837

246.1

[M]+

658.08315

249.9

[M]-

658.08425

249.9

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

98064-13-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe