PubChemLite - Schembl8200641 (C27H35N3O6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCCN(CCCNS(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C27H35N3O6S3/c1-22-6-12-25(13-7-22)37(31,32)28-18-4-20-30(39(35,36)27-16-10-24(3)11-17-27)21-5-19-29-38(33,34)26-14-8-23(2)9-15-26/h6-17,28-29H,4-5,18-21H2,1-3H3

InChIKey

DGLWWXSXFWPANL-UHFFFAOYSA-N

Compound name

4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]propyl]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]+	594.17608	238.8
[M+Na]+	616.15802	240.1
[M-H]-	592.16152	245.1
[M+NH4]+	611.20262	240.4
[M+K]+	632.13196	232.1
[M+H-H2O]+	576.16606	227.7
[M+HCOO]-	638.16700	244.3
[M+CH3COO]-	652.18265	257.8
[M+Na-2H]-	614.14347	245.0
[M]+	593.16825	243.1
[M]-	593.16935	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.17608

238.8

[M+Na]+

616.15802

240.1

[M-H]-

592.16152

245.1

[M+NH4]+

611.20262

240.4

[M+K]+

632.13196

232.1

[M+H-H2O]+

576.16606

227.7

[M+HCOO]-

638.16700

244.3

[M+CH3COO]-

652.18265

257.8

[M+Na-2H]-

614.14347

245.0

[M]+

593.16825

243.1

[M]-

593.16935

243.1

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

Schembl8200641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe