PubChemLite - 83626-62-4 (C20H26N4O6S4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCSSCCNS(=O)(=O)C2=CC=C(C=C2)NC(=O)C

InChI

InChI=1S/C20H26N4O6S4/c1-15(25)23-17-3-7-19(8-4-17)33(27,28)21-11-13-31-32-14-12-22-34(29,30)20-9-5-18(6-10-20)24-16(2)26/h3-10,21-22H,11-14H2,1-2H3,(H,23,25)(H,24,26)

InChIKey

TXEHMVXZQGKSAO-UHFFFAOYSA-N

Compound name

N-[4-[2-[2-[(4-acetamidophenyl)sulfonylamino]ethyldisulfanyl]ethylsulfamoyl]phenyl]acetamide

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]+	547.08083	222.4
[M+Na]+	569.06277	221.8
[M-H]-	545.06627	222.2
[M+NH4]+	564.10737	224.1
[M+K]+	585.03671	210.6
[M+H-H2O]+	529.07081	212.1
[M+HCOO]-	591.07175	221.9
[M+CH3COO]-	605.08740	246.8
[M+Na-2H]-	567.04822	229.0
[M]+	546.07300	221.2
[M]-	546.07410	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.08083

222.4

[M+Na]+

569.06277

221.8

[M-H]-

545.06627

222.2

[M+NH4]+

564.10737

224.1

[M+K]+

585.03671

210.6

[M+H-H2O]+

529.07081

212.1

[M+HCOO]-

591.07175

221.9

[M+CH3COO]-

605.08740

246.8

[M+Na-2H]-

567.04822

229.0

[M]+

546.07300

221.2

[M]-

546.07410

221.2

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

83626-62-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe