PubChemLite - 1-behenoyl-2-stearidonoyl-3-osbondoyl-glycerol (C65H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,32,34,36,39,42,44,47-48,51,62H,4-8,10-11,13-15,17,20,22-24,26,29-31,33,35,37-38,40-41,43,45-46,49-50,52-61H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,34-32-,36-27-,42-39-,47-44-,51-48-/t62-/m1/s1

InChIKey

ZXHYQPUDKBZOGY-VQVIHYIYSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] docosanoate

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]+	985.82188	330.5
[M+Na]+	1007.8038	337.4
[M-H]-	983.80732	316.5
[M+NH4]+	1002.8484	340.1
[M+K]+	1023.7778	346.4
[M+H-H2O]+	967.81186	330.4
[M+HCOO]-	1029.8128	329.5
[M+CH3COO]-	1043.8285	329.6
[M+Na-2H]-	1005.7893	309.2
[M]+	984.81405	331.9
[M]-	984.81515	331.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

985.82188

330.5

[M+Na]+

1007.8038

337.4

[M-H]-

983.80732

316.5

[M+NH4]+

1002.8484

340.1

[M+K]+

1023.7778

346.4

[M+H-H2O]+

967.81186

330.4

[M+HCOO]-

1029.8128

329.5

[M+CH3COO]-

1043.8285

329.6

[M+Na-2H]-

1005.7893

309.2

[M]+

984.81405

331.9

[M]-

984.81515

331.9

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

1-behenoyl-2-stearidonoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe