PubChemLite - 1-lignoceroyl-2-osbondoyl-3-lignoceroyl-glycerol (C73H132O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C73H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-41-44-47-50-53-56-59-62-65-71(74)77-68-70(79-73(76)67-64-61-58-55-52-49-46-43-38-33-30-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-42-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,38,43,49,52,58,61,70H,4-17,19-20,22-26,28-29,31-37,39-42,44-48,50-51,53-57,59-60,62-69H2,1-3H3/b21-18-,30-27-,43-38-,52-49-,61-58-

InChIKey

YNQBTCHYENLOIY-AVJGFUDRSA-N

Compound name

[2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetracosanoyloxypropyl] tetracosanoate

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]+	1106.0097	358.4
[M+Na]+	1127.9916	361.7
[M-H]-	1103.9951	338.4
[M+NH4]+	1123.0362	366.9
[M+K]+	1143.9656	375.8
[M+H-H2O]+	1087.9997	357.7
[M+HCOO]-	1150.0006	351.5
[M+CH3COO]-	1164.0163	351.4
[M+Na-2H]-	1125.9771	332.8
[M]+	1105.0019	362.2
[M]-	1105.0029	362.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1106.0097

358.4

[M+Na]+

1127.9916

361.7

[M-H]-

1103.9951

338.4

[M+NH4]+

1123.0362

366.9

[M+K]+

1143.9656

375.8

[M+H-H2O]+

1087.9997

357.7

[M+HCOO]-

1150.0006

351.5

[M+CH3COO]-

1164.0163

351.4

[M+Na-2H]-

1125.9771

332.8

[M]+

1105.0019

362.2

[M]-

1105.0029

362.2

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

1-lignoceroyl-2-osbondoyl-3-lignoceroyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe