PubChemLite - Elsibucol (C35H54O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OCCCC(=O)O)C(C)(C)C

InChI

InChI=1S/C35H54O4S2/c1-31(2,3)24-18-22(19-25(29(24)38)32(4,5)6)40-35(13,14)41-23-20-26(33(7,8)9)30(27(21-23)34(10,11)12)39-17-15-16-28(36)37/h18-21,38H,15-17H2,1-14H3,(H,36,37)

InChIKey

YHFUPQNXMNMQAK-UHFFFAOYSA-N

Compound name

4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butanoic acid

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]+	603.35368	258.0
[M+Na]+	625.33562	264.7
[M+NH4]+	620.38022	260.8
[M+K]+	641.30956	257.4
[M-H]-	601.33912	257.1
[M+Na-2H]-	623.32107	259.0
[M]+	602.34585	260.0
[M]-	602.34695	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.35368

258.0

[M+Na]+

625.33562

264.7

[M+NH4]+

620.38022

260.8

[M+K]+

641.30956

257.4

[M-H]-

601.33912

257.1

[M+Na-2H]-

623.32107

259.0

[M]+

602.34585

260.0

[M]-

602.34695

260.0

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

Elsibucol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe