PubChemLite - 2-decyltetradecyl 3-(3-(2-decyltetradecoxy)-3-oxopropyl)sulfanylpropanoate (C54H106O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCSCCC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC

InChI

InChI=1S/C54H106O4S/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-57-53(55)45-47-59-48-46-54(56)58-50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h51-52H,5-50H2,1-4H3

InChIKey

HPSMIGHINIHRGF-UHFFFAOYSA-N

Compound name

2-decyltetradecyl 3-[3-(2-decyltetradecoxy)-3-oxopropyl]sulfanylpropanoate

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]+	851.78848	328.5
[M+Na]+	873.77042	329.9
[M-H]-	849.77392	305.3
[M+NH4]+	868.81502	332.2
[M+K]+	889.74436	340.4
[M+H-H2O]+	833.77846	327.6
[M+HCOO]-	895.77940	321.2
[M+CH3COO]-	909.79505	312.2
[M+Na-2H]-	871.75587	304.2
[M]+	850.78065	330.5
[M]-	850.78175	330.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

851.78848

328.5

[M+Na]+

873.77042

329.9

[M-H]-

849.77392

305.3

[M+NH4]+

868.81502

332.2

[M+K]+

889.74436

340.4

[M+H-H2O]+

833.77846

327.6

[M+HCOO]-

895.77940

321.2

[M+CH3COO]-

909.79505

312.2

[M+Na-2H]-

871.75587

304.2

[M]+

850.78065

330.5

[M]-

850.78175

330.5

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

2-decyltetradecyl 3-(3-(2-decyltetradecoxy)-3-oxopropyl)sulfanylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe