PubChemLite - 71982-66-6 (C56H94O4S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCSCCC(=O)OC1=C(C=C(C(=C1)C)SC2=CC(=C(C=C2C)OC(=O)CCSCCCCCCCCCCCCCC)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C56H94O4S3/c1-11-13-15-17-19-21-23-25-27-29-31-33-37-61-39-35-53(57)59-49-41-45(3)51(43-47(49)55(5,6)7)63-52-44-48(56(8,9)10)50(42-46(52)4)60-54(58)36-40-62-38-34-32-30-28-26-24-22-20-18-16-14-12-2/h41-44H,11-40H2,1-10H3

InChIKey

NYKTUMJYBAPMSS-UHFFFAOYSA-N

Compound name

[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-tetradecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-tetradecylsulfanylpropanoate

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]+	927.63868	332.1
[M+Na]+	949.62062	337.0
[M+NH4]+	944.66522	331.6
[M+K]+	965.59456	329.9
[M-H]-	925.62412	313.2
[M+Na-2H]-	947.60607	325.4
[M]+	926.63085	328.4
[M]-	926.63195	328.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.63868

332.1

[M+Na]+

949.62062

337.0

[M+NH4]+

944.66522

331.6

[M+K]+

965.59456

329.9

[M-H]-

925.62412

313.2

[M+Na-2H]-

947.60607

325.4

[M]+

926.63085

328.4

[M]-

926.63195

328.4

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

71982-66-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe