PubChemLite - 1-osbondoyl-2-nervonoyl-3-osbondoyl-glycerol (C71H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C71H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17-18,20-21,25-30,36-37,39-40,45-46,48-49,54-55,57-58,68H,4-16,19,22-24,31-35,38,41-44,47,50-53,56,59-67H2,1-3H3/b20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-,57-54-,58-55-

InChIKey

UUMNDGFISHIVQG-JZXOXIJPSA-N

Compound name

1,3-bis[[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy]propan-2-yl (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]+	1065.8845	343.2
[M+Na]+	1087.8664	350.4
[M-H]-	1063.8699	328.7
[M+NH4]+	1082.9110	353.4
[M+K]+	1103.8404	360.8
[M+H-H2O]+	1047.8745	342.8
[M+HCOO]-	1109.8754	341.9
[M+CH3COO]-	1123.8911	341.9
[M+Na-2H]-	1085.8519	321.0
[M]+	1064.8767	345.2
[M]-	1064.8777	345.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1065.8845

343.2

[M+Na]+

1087.8664

350.4

[M-H]-

1063.8699

328.7

[M+NH4]+

1082.9110

353.4

[M+K]+

1103.8404

360.8

[M+H-H2O]+

1047.8745

342.8

[M+HCOO]-

1109.8754

341.9

[M+CH3COO]-

1123.8911

341.9

[M+Na-2H]-

1085.8519

321.0

[M]+

1064.8767

345.2

[M]-

1064.8777

345.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe