PubChemLite - 56187-04-3 (C25H31N3O6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCN(CCNS(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C25H31N3O6S3/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24/h4-15,26-27H,16-19H2,1-3H3

InChIKey

OCDIAWYQMCPHAM-UHFFFAOYSA-N

Compound name

4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]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]+	566.14478	224.3
[M+Na]+	588.12672	231.5
[M+NH4]+	583.17132	227.4
[M+K]+	604.10066	222.6
[M-H]-	564.13022	227.4
[M+Na-2H]-	586.11217	231.7
[M]+	565.13695	227.3
[M]-	565.13805	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.14478

224.3

[M+Na]+

588.12672

231.5

[M+NH4]+

583.17132

227.4

[M+K]+

604.10066

222.6

[M-H]-

564.13022

227.4

[M+Na-2H]-

586.11217

231.7

[M]+

565.13695

227.3

[M]-

565.13805

227.3

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

56187-04-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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