Ns00061935 (C36H58O2S)

Structural Information

Molecular Formula

SMILES

CCCC(C)C(CCC)C(C)CC1=C(C=CC=C1SC2=CC=CC(=C2CC(C)C(CCC)C(C)CCC)O)O

InChI

InChI=1S/C36H58O2S/c1-9-15-25(5)29(17-11-3)27(7)23-31-33(37)19-13-21-35(31)39-36-22-14-20-34(38)32(36)24-28(8)30(18-12-4)26(6)16-10-2/h13-14,19-22,25-30,37-38H,9-12,15-18,23-24H2,1-8H3

InChIKey

BPONHDMGHNNSMU-UHFFFAOYSA-N

Compound name

2-(2,4-dimethyl-3-propylheptyl)-3-[2-(2,4-dimethyl-3-propylheptyl)-3-hydroxyphenyl]sulfanylphenol

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]+	555.423076	244.8
[M+Na]+	577.405018	242.1
[M-H]-	553.408524	245.4
[M+NH4]+	572.449623	248.5
[M+K]+	593.378958	235.8
[M+H-H2O]+	537.413060	235.5
[M+HCOO]-	599.414001	247.6
[M+CH3COO]-	613.429651	258.4
[M+Na-2H]-	575.390466	229.5
[M]+	554.41525142	250.8
[M]-	554.41634858	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.423076

244.8

[M+Na]+

577.405018

242.1

[M-H]-

553.408524

245.4

[M+NH4]+

572.449623

248.5

[M+K]+

593.378958

235.8

[M+H-H2O]+

537.413060

235.5

[M+HCOO]-

599.414001

247.6

[M+CH3COO]-

613.429651

258.4

[M+Na-2H]-

575.390466

229.5

[M]+

554.41525142

250.8

[M]-

554.41634858

250.8

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

Ns00061935

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe