PubChemLite - Schembl30555697 (C53H84O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C53H84O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,31-34,50H,4-6,9,12-14,21-23,28-30,35-49H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,33-31-,34-32-

InChIKey

DPDODLIFUVULQH-RQYKXMTOSA-N

Compound name

[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	817.63408	296.6
[M+Na]+	839.61602	305.3
[M-H]-	815.61952	286.9
[M+NH4]+	834.66062	306.2
[M+K]+	855.58996	309.5
[M+H-H2O]+	799.62406	297.4
[M+HCOO]-	861.62500	299.8
[M+CH3COO]-	875.64065	299.5
[M+Na-2H]-	837.60147	279.3
[M]+	816.62625	296.4
[M]-	816.62735	296.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.63408

296.6

[M+Na]+

839.61602

305.3

[M-H]-

815.61952

286.9

[M+NH4]+

834.66062

306.2

[M+K]+

855.58996

309.5

[M+H-H2O]+

799.62406

297.4

[M+HCOO]-

861.62500

299.8

[M+CH3COO]-

875.64065

299.5

[M+Na-2H]-

837.60147

279.3

[M]+

816.62625

296.4

[M]-

816.62735

296.4

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

Schembl30555697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe