PubChemLite - Schembl8669976 (C34H34O6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C(C)(C)C(=O)C2=CC=C(C=C2)SC3=CC=C(C=C3)C(=O)C(C)(C)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C34H34O6S3/c1-23-7-19-29(20-8-23)42(37,38)33(3,4)31(35)25-11-15-27(16-12-25)41-28-17-13-26(14-18-28)32(36)34(5,6)43(39,40)30-21-9-24(2)10-22-30/h7-22H,1-6H3

InChIKey

YCNAEKSPAMHKOW-UHFFFAOYSA-N

Compound name

2-methyl-1-[4-[4-[2-methyl-2-(4-methylphenyl)sulfonylpropanoyl]phenyl]sulfanylphenyl]-2-(4-methylphenyl)sulfonylpropan-1-one

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]+	635.15901	246.1
[M+Na]+	657.14095	248.7
[M-H]-	633.14445	254.8
[M+NH4]+	652.18555	246.4
[M+K]+	673.11489	241.9
[M+H-H2O]+	617.14899	235.8
[M+HCOO]-	679.14993	245.4
[M+CH3COO]-	693.16558	258.1
[M+Na-2H]-	655.12640	249.7
[M]+	634.15118	250.4
[M]-	634.15228	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.15901

246.1

[M+Na]+

657.14095

248.7

[M-H]-

633.14445

254.8

[M+NH4]+

652.18555

246.4

[M+K]+

673.11489

241.9

[M+H-H2O]+

617.14899

235.8

[M+HCOO]-

679.14993

245.4

[M+CH3COO]-

693.16558

258.1

[M+Na-2H]-

655.12640

249.7

[M]+

634.15118

250.4

[M]-

634.15228

250.4

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

Schembl8669976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe