PubChemLite - 1-nervonoyl-2-nervonoyl-3-osbondoyl-glycerol (C73H128O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,38,41,47,50,56,59,70H,4-17,19-20,22-24,31-37,39-40,42-46,48-49,51-55,57-58,60-69H2,1-3H3/b21-18-,28-25-,29-26-,30-27-,41-38-,50-47-,59-56-/t70-/m1/s1

InChIKey

QPJOAYRKRJTRBL-APFYMTIASA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(Z)-tetracos-15-enoyl]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]+	1101.9784	354.7
[M+Na]+	1123.9603	359.1
[M-H]-	1099.9638	336.2
[M+NH4]+	1119.0049	363.7
[M+K]+	1139.9343	372.3
[M+H-H2O]+	1083.9684	354.0
[M+HCOO]-	1145.9693	349.4
[M+CH3COO]-	1159.9850	349.8
[M+Na-2H]-	1121.9458	330.0
[M]+	1100.9706	358.0
[M]-	1100.9716	358.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1101.9784

354.7

[M+Na]+

1123.9603

359.1

[M-H]-

1099.9638

336.2

[M+NH4]+

1119.0049

363.7

[M+K]+

1139.9343

372.3

[M+H-H2O]+

1083.9684

354.0

[M+HCOO]-

1145.9693

349.4

[M+CH3COO]-

1159.9850

349.8

[M+Na-2H]-

1121.9458

330.0

[M]+

1100.9706

358.0

[M]-

1100.9716

358.0

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

1-nervonoyl-2-nervonoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe