PubChemLite - 1-nervonoyl-2-erucoyl-3-a-linolenoyl-glycerol (C67H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-29,38,64H,4-8,10-11,13-17,19-20,22-24,30-37,39-63H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,38-27-/t64-/m1/s1

InChIKey

MMZUXOKXBLZMTA-HWEUYZRJSA-N

Compound name

[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (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]+	1021.9158	342.8
[M+Na]+	1043.8977	347.0
[M-H]-	1019.9012	324.8
[M+NH4]+	1038.9423	351.2
[M+K]+	1059.8717	358.7
[M+H-H2O]+	1003.9058	342.4
[M+HCOO]-	1065.9067	337.8
[M+CH3COO]-	1079.9224	337.9
[M+Na-2H]-	1041.8832	319.0
[M]+	1020.9080	345.4
[M]-	1020.9090	345.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1021.9158

342.8

[M+Na]+

1043.8977

347.0

[M-H]-

1019.9012

324.8

[M+NH4]+

1038.9423

351.2

[M+K]+

1059.8717

358.7

[M+H-H2O]+

1003.9058

342.4

[M+HCOO]-

1065.9067

337.8

[M+CH3COO]-

1079.9224

337.9

[M+Na-2H]-

1041.8832

319.0

[M]+

1020.9080

345.4

[M]-

1020.9090

345.4

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

1-nervonoyl-2-erucoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe