PubChemLite - 1-eicosenoyl-2-vaccenoyl-3-eicosenoyl-glycerol (C61H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h21,24-26,28-29,58H,4-20,22-23,27,30-57H2,1-3H3/b24-21-,28-25-,29-26-

InChIKey

PIMPYDZIXKACMS-HGKIKGFLSA-N

Compound name

[3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-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]+	941.85318	330.3
[M+Na]+	963.83512	334.1
[M-H]-	939.83862	312.7
[M+NH4]+	958.87972	338.0
[M+K]+	979.80906	344.4
[M+H-H2O]+	923.84316	330.2
[M+HCOO]-	985.84410	325.6
[M+CH3COO]-	999.85975	325.6
[M+Na-2H]-	961.82057	307.3
[M]+	940.84535	332.3
[M]-	940.84645	332.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.85318

330.3

[M+Na]+

963.83512

334.1

[M-H]-

939.83862

312.7

[M+NH4]+

958.87972

338.0

[M+K]+

979.80906

344.4

[M+H-H2O]+

923.84316

330.2

[M+HCOO]-

985.84410

325.6

[M+CH3COO]-

999.85975

325.6

[M+Na-2H]-

961.82057

307.3

[M]+

940.84535

332.3

[M]-

940.84645

332.3

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

1-eicosenoyl-2-vaccenoyl-3-eicosenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe