PubChemLite - 66534-05-2 (C52H86O4S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCSCCC(=O)OC1=C(C=C(C(=C1)C)SC2=CC(=C(C=C2C)OC(=O)CCSCCCCCCCCCCCC)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C52H86O4S3/c1-11-13-15-17-19-21-23-25-27-29-33-57-35-31-49(53)55-45-37-41(3)47(39-43(45)51(5,6)7)59-48-40-44(52(8,9)10)46(38-42(48)4)56-50(54)32-36-58-34-30-28-26-24-22-20-18-16-14-12-2/h37-40H,11-36H2,1-10H3

InChIKey

MILWQXYAFKWZBP-UHFFFAOYSA-N

Compound name

[2-tert-butyl-4-[5-tert-butyl-4-(3-dodecylsulfanylpropanoyloxy)-2-methylphenyl]sulfanyl-5-methylphenyl] 3-dodecylsulfanylpropanoate

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]+	871.57613	321.1
[M+Na]+	893.55807	326.3
[M+NH4]+	888.60267	320.6
[M+K]+	909.53201	318.5
[M-H]-	869.56157	303.3
[M+Na-2H]-	891.54352	315.4
[M]+	870.56830	317.7
[M]-	870.56940	317.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.57613

321.1

[M+Na]+

893.55807

326.3

[M+NH4]+

888.60267

320.6

[M+K]+

909.53201

318.5

[M-H]-

869.56157

303.3

[M+Na-2H]-

891.54352

315.4

[M]+

870.56830

317.7

[M]-

870.56940

317.7

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

66534-05-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe