PubChemLite - Schembl30525149 (C56H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h20,23,25,27,53H,4-19,21-22,24,26,28-52H2,1-3H3/b23-20-,27-25-/t53-/m0/s1

InChIKey

NEKSMCMHOJEPMZ-RJESXJJUSA-N

Compound name

[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-icos-11-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]+	873.79054	317.8
[M+Na]+	895.77248	321.9
[M-H]-	871.77598	301.3
[M+NH4]+	890.81708	325.2
[M+K]+	911.74642	330.6
[M+H-H2O]+	855.78052	318.1
[M+HCOO]-	917.78146	314.0
[M+CH3COO]-	931.79711	314.4
[M+Na-2H]-	893.75793	296.1
[M]+	872.78271	319.4
[M]-	872.78381	319.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.79054

317.8

[M+Na]+

895.77248

321.9

[M-H]-

871.77598

301.3

[M+NH4]+

890.81708

325.2

[M+K]+

911.74642

330.6

[M+H-H2O]+

855.78052

318.1

[M+HCOO]-

917.78146

314.0

[M+CH3COO]-

931.79711

314.4

[M+Na-2H]-

893.75793

296.1

[M]+

872.78271

319.4

[M]-

872.78381

319.4

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

Schembl30525149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe