PubChemLite - 882748-82-5 (C32H30O2S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)CCSC2=CC=C(C=C2)SC3=CC=C(C=C3)SCCC(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C32H30O2S3/c1-23-3-7-25(8-4-23)31(33)19-21-35-27-11-15-29(16-12-27)37-30-17-13-28(14-18-30)36-22-20-32(34)26-9-5-24(2)6-10-26/h3-18H,19-22H2,1-2H3

InChIKey

ZNTATQAIIXLCTK-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-3-[4-[4-[3-(4-methylphenyl)-3-oxopropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-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]+	543.14808	226.1
[M+Na]+	565.13002	230.8
[M-H]-	541.13352	235.3
[M+NH4]+	560.17462	231.2
[M+K]+	581.10396	219.7
[M+H-H2O]+	525.13806	215.8
[M+HCOO]-	587.13900	230.1
[M+CH3COO]-	601.15465	231.2
[M+Na-2H]-	563.11547	222.4
[M]+	542.14025	229.5
[M]-	542.14135	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.14808

226.1

[M+Na]+

565.13002

230.8

[M-H]-

541.13352

235.3

[M+NH4]+

560.17462

231.2

[M+K]+

581.10396

219.7

[M+H-H2O]+

525.13806

215.8

[M+HCOO]-

587.13900

230.1

[M+CH3COO]-

601.15465

231.2

[M+Na-2H]-

563.11547

222.4

[M]+

542.14025

229.5

[M]-

542.14135

229.5

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

882748-82-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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