PubChemLite - 1-vaccenoyl-2-pentadecanoyl-3-nervonoyl-glycerol (C60H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-26-23-20-17-14-11-8-5-2/h20,23,25,27,57H,4-19,21-22,24,26,28-56H2,1-3H3/b23-20-,27-25-/t57-/m0/s1

InChIKey

KQHASAPONQJTLX-DZBSVEODSA-N

Compound name

[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropyl] (Z)-tetracos-15-enoate

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]+	929.85318	329.5
[M+Na]+	951.83512	332.9
[M-H]-	927.83862	311.5
[M+NH4]+	946.87972	336.9
[M+K]+	967.80906	343.3
[M+H-H2O]+	911.84316	329.5
[M+HCOO]-	973.84410	324.3
[M+CH3COO]-	987.85975	324.1
[M+Na-2H]-	949.82057	306.4
[M]+	928.84535	331.6
[M]-	928.84645	331.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.85318

329.5

[M+Na]+

951.83512

332.9

[M-H]-

927.83862

311.5

[M+NH4]+

946.87972

336.9

[M+K]+

967.80906

343.3

[M+H-H2O]+

911.84316

329.5

[M+HCOO]-

973.84410

324.3

[M+CH3COO]-

987.85975

324.1

[M+Na-2H]-

949.82057

306.4

[M]+

928.84535

331.6

[M]-

928.84645

331.6

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

1-vaccenoyl-2-pentadecanoyl-3-nervonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe