PubChemLite - Schembl31469196 (C57H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,54H,4-6,8-9,11-15,17,20,22-24,31-53H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,29-26-,30-27-/t54-/m1/s1

InChIKey

OTUIORVXGJUHBH-JBQDKWDBSA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (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]+	879.74358	313.0
[M+Na]+	901.72552	319.4
[M-H]-	877.72902	299.4
[M+NH4]+	896.77012	321.7
[M+K]+	917.69946	326.6
[M+H-H2O]+	861.73356	313.4
[M+HCOO]-	923.73450	312.3
[M+CH3COO]-	937.75015	312.9
[M+Na-2H]-	899.71097	293.0
[M]+	878.73575	313.9
[M]-	878.73685	313.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

879.74358

313.0

[M+Na]+

901.72552

319.4

[M-H]-

877.72902

299.4

[M+NH4]+

896.77012

321.7

[M+K]+

917.69946

326.6

[M+H-H2O]+

861.73356

313.4

[M+HCOO]-

923.73450

312.3

[M+CH3COO]-

937.75015

312.9

[M+Na-2H]-

899.71097

293.0

[M]+

878.73575

313.9

[M]-

878.73685

313.9

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

Schembl31469196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe