PubChemLite - 34542-99-9 (C20H26N4O6S4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCSSCCNC(=O)NS(=O)(=O)C2=CC=C(C=C2)C

InChI

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

InChIKey

XNQVDLYJQLYTTA-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonyl-3-[2-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyldisulfanyl]ethyl]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]+	547.08083	223.0
[M+Na]+	569.06277	222.6
[M-H]-	545.06627	222.8
[M+NH4]+	564.10737	224.9
[M+K]+	585.03671	211.3
[M+H-H2O]+	529.07081	212.7
[M+HCOO]-	591.07175	222.5
[M+CH3COO]-	605.08740	245.6
[M+Na-2H]-	567.04822	229.5
[M]+	546.07300	221.7
[M]-	546.07410	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.08083

223.0

[M+Na]+

569.06277

222.6

[M-H]-

545.06627

222.8

[M+NH4]+

564.10737

224.9

[M+K]+

585.03671

211.3

[M+H-H2O]+

529.07081

212.7

[M+HCOO]-

591.07175

222.5

[M+CH3COO]-

605.08740

245.6

[M+Na-2H]-

567.04822

229.5

[M]+

546.07300

221.7

[M]-

546.07410

221.7

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

34542-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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