PubChemLite - Schembl31469200 (C57H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,30,32,38,41,54H,4-6,8-9,11-15,17-18,21-22,24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,32-30-,41-38-/t54-/m0/s1

InChIKey

BICSRRMOKQNZTH-TWAYUJNESA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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.

Schembl31469200

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe