PubChemLite - 2,3-bis[[(z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (z)-12-hydroxyoctadec-9-enoate (C57H104O9)

Structural Information

Molecular Formula

SMILES

CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CC(O)CCCCCC)COC(=O)CCCCCCC/C=C\CC(O)CCCCCC

InChI

InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-

InChIKey

ZEMPKEQAKRGZGQ-AAKVHIHISA-N

Compound name

2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-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]+	933.77528	320.5
[M+Na]+	955.75722	321.9
[M-H]-	931.76072	309.5
[M+NH4]+	950.80182	328.4
[M+K]+	971.73116	332.0
[M+H-H2O]+	915.76526	319.4
[M+HCOO]-	977.76620	304.7
[M+CH3COO]-	991.78185	315.2
[M+Na-2H]-	953.74267	297.8
[M]+	932.76745	321.3
[M]-	932.76855	321.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.77528

320.5

[M+Na]+

955.75722

321.9

[M-H]-

931.76072

309.5

[M+NH4]+

950.80182

328.4

[M+K]+

971.73116

332.0

[M+H-H2O]+

915.76526

319.4

[M+HCOO]-

977.76620

304.7

[M+CH3COO]-

991.78185

315.2

[M+Na-2H]-

953.74267

297.8

[M]+

932.76745

321.3

[M]-

932.76855

321.3

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

2,3-bis[[(z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (z)-12-hydroxyoctadec-9-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe