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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

PTIAJQFHKHUVPW-DZBSVEODSA-N

Compound name

[(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (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]+	929.853176	329.5
[M+Na]+	951.835118	332.9
[M-H]-	927.838624	311.5
[M+NH4]+	946.879723	336.9
[M+K]+	967.809058	343.3
[M+H-H2O]+	911.843160	329.5
[M+HCOO]-	973.844101	324.3
[M+CH3COO]-	987.859751	324.1
[M+Na-2H]-	949.820566	306.4
[M]+	928.84535142	331.6
[M]-	928.84644858	331.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.853176

329.5

[M+Na]+

951.835118

332.9

[M-H]-

927.838624

311.5

[M+NH4]+

946.879723

336.9

[M+K]+

967.809058

343.3

[M+H-H2O]+

911.843160

329.5

[M+HCOO]-

973.844101

324.3

[M+CH3COO]-

987.859751

324.1

[M+Na-2H]-

949.820566

306.4

[M]+

928.84535142

331.6

[M]-

928.84644858

331.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe