PubChemLite - Camobucol (C33H50O4S2)

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)OCC(=O)O)C(C)(C)C

InChI

InChI=1S/C33H50O4S2/c1-29(2,3)22-15-20(16-23(27(22)36)30(4,5)6)38-33(13,14)39-21-17-24(31(7,8)9)28(37-19-26(34)35)25(18-21)32(10,11)12/h15-18,36H,19H2,1-14H3,(H,34,35)

InChIKey

FGBGXESDYFKUFX-UHFFFAOYSA-N

Compound name

2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]acetic 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]+	575.32234	250.6
[M+Na]+	597.30428	257.6
[M+NH4]+	592.34888	253.7
[M+K]+	613.27822	250.7
[M-H]-	573.30778	249.7
[M+Na-2H]-	595.28973	251.9
[M]+	574.31451	252.6
[M]-	574.31561	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.32234

250.6

[M+Na]+

597.30428

257.6

[M+NH4]+

592.34888

253.7

[M+K]+

613.27822

250.7

[M-H]-

573.30778

249.7

[M+Na-2H]-

595.28973

251.9

[M]+

574.31451

252.6

[M]-

574.31561

252.6

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

Camobucol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe