PubChemLite - Schembl29574687 (C53H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,28-29,35,38,50H,4-6,8-9,11-15,17-18,20-24,27,30-34,36-37,39-49H2,1-3H3/b10-7-,19-16-,26-25-,29-28-,38-35-

InChIKey

OOMXHGFKCATASD-SOHCWEGMSA-N

Compound name

1,3-di(pentadecanoyloxy)propan-2-yl (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]+	825.69668	303.0
[M+Na]+	847.67862	309.3
[M-H]-	823.68212	290.0
[M+NH4]+	842.72322	311.3
[M+K]+	863.65256	315.4
[M+H-H2O]+	807.68666	303.7
[M+HCOO]-	869.68760	302.8
[M+CH3COO]-	883.70325	303.8
[M+Na-2H]-	845.66407	283.8
[M]+	824.68885	303.6
[M]-	824.68995	303.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.69668

303.0

[M+Na]+

847.67862

309.3

[M-H]-

823.68212

290.0

[M+NH4]+

842.72322

311.3

[M+K]+

863.65256

315.4

[M+H-H2O]+

807.68666

303.7

[M+HCOO]-

869.68760

302.8

[M+CH3COO]-

883.70325

303.8

[M+Na-2H]-

845.66407

283.8

[M]+

824.68885

303.6

[M]-

824.68995

303.6

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

Schembl29574687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe