PubChemLite - Einecs 276-250-1 (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	320.5
[M+Na]+	949.62062	320.1
[M-H]-	925.62412	298.8
[M+NH4]+	944.66522	323.8
[M+K]+	965.59456	329.5
[M+H-H2O]+	909.62866	316.9
[M+HCOO]-	971.62960	328.1
[M+CH3COO]-	985.64525	318.0
[M+Na-2H]-	947.60607	297.3
[M]+	926.63085	327.3
[M]-	926.63195	327.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.63868

320.5

[M+Na]+

949.62062

320.1

[M-H]-

925.62412

298.8

[M+NH4]+

944.66522

323.8

[M+K]+

965.59456

329.5

[M+H-H2O]+

909.62866

316.9

[M+HCOO]-

971.62960

328.1

[M+CH3COO]-

985.64525

318.0

[M+Na-2H]-

947.60607

297.3

[M]+

926.63085

327.3

[M]-

926.63195

327.3

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

Einecs 276-250-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe