PubChemLite - Dioleic acid, diester with hexaglycerol (C54H102O15)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C54H102O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(61)68-45-51(59)43-66-41-49(57)39-64-37-47(55)35-63-36-48(56)38-65-40-50(58)42-67-44-52(60)46-69-54(62)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47-52,55-60H,3-16,21-46H2,1-2H3/b19-17-,20-18-

InChIKey

HWZAMIRTDQUMNN-CLFAGFIQSA-N

Compound name

[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propoxy]propoxy]propoxy]propoxy]propyl] (Z)-octadec-9-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]+	991.72914	338.5
[M+Na]+	1013.7111	333.2
[M-H]-	989.71458	329.9
[M+NH4]+	1008.7557	344.4
[M+K]+	1029.6850	342.9
[M+H-H2O]+	973.71912	334.8
[M+HCOO]-	1035.7201	313.6
[M+CH3COO]-	1049.7357	312.9
[M+Na-2H]-	1011.6965	311.2
[M]+	990.72131	341.3
[M]-	990.72241	341.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

991.72914

338.5

[M+Na]+

1013.7111

333.2

[M-H]-

989.71458

329.9

[M+NH4]+

1008.7557

344.4

[M+K]+

1029.6850

342.9

[M+H-H2O]+

973.71912

334.8

[M+HCOO]-

1035.7201

313.6

[M+CH3COO]-

1049.7357

312.9

[M+Na-2H]-

1011.6965

311.2

[M]+

990.72131

341.3

[M]-

990.72241

341.3

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

Dioleic acid, diester with hexaglycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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