PubChemLite - Einecs 259-447-7 (C34H46O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1C2CCCC2)SC3=C(C(=CC(=C3O)C4CCCC4)C)C5CCCC5)O)C6CCCC6

InChI

InChI=1S/C34H46O2S/c1-21-19-27(23-11-3-4-12-23)31(35)33(29(21)25-15-7-8-16-25)37-34-30(26-17-9-10-18-26)22(2)20-28(32(34)36)24-13-5-6-14-24/h19-20,23-26,35-36H,3-18H2,1-2H3

InChIKey

WFOYLYVWPLFHKX-UHFFFAOYSA-N

Compound name

3,6-dicyclopentyl-2-(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)sulfanyl-4-methylphenol

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]+	519.32912	229.6
[M+Na]+	541.31106	231.2
[M-H]-	517.31456	245.7
[M+NH4]+	536.35566	242.3
[M+K]+	557.28500	224.6
[M+H-H2O]+	501.31910	225.2
[M+HCOO]-	563.32004	238.0
[M+CH3COO]-	577.33569	235.8
[M+Na-2H]-	539.29651	211.0
[M]+	518.32129	224.2
[M]-	518.32239	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.32912

229.6

[M+Na]+

541.31106

231.2

[M-H]-

517.31456

245.7

[M+NH4]+

536.35566

242.3

[M+K]+

557.28500

224.6

[M+H-H2O]+

501.31910

225.2

[M+HCOO]-

563.32004

238.0

[M+CH3COO]-

577.33569

235.8

[M+Na-2H]-

539.29651

211.0

[M]+

518.32129

224.2

[M]-

518.32239

224.2

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

Einecs 259-447-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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