PubChemLite - Schembl31469159 (C60H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C60H114O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h20,23,57H,4-19,21-22,24-56H2,1-3H3/b23-20-/t57-/m0/s1

InChIKey

WQXFKDXUWHBYOY-HVNRYXOMSA-N

Compound name

[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate

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]+	931.86878	331.7
[M+Na]+	953.85072	334.5
[M-H]-	929.85422	312.9
[M+NH4]+	948.89532	338.8
[M+K]+	969.82466	345.3
[M+H-H2O]+	913.85876	331.6
[M+HCOO]-	975.85970	325.7
[M+CH3COO]-	989.87535	325.1
[M+Na-2H]-	951.83617	308.1
[M]+	930.86095	334.0
[M]-	930.86205	334.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

931.86878

331.7

[M+Na]+

953.85072

334.5

[M-H]-

929.85422

312.9

[M+NH4]+

948.89532

338.8

[M+K]+

969.82466

345.3

[M+H-H2O]+

913.85876

331.6

[M+HCOO]-

975.85970

325.7

[M+CH3COO]-

989.87535

325.1

[M+Na-2H]-

951.83617

308.1

[M]+

930.86095

334.0

[M]-

930.86205

334.0

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

Schembl31469159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe