PubChemLite - Schembl29949325 (C55H106O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h20,23,53H,4-19,21-22,24-52H2,1-3H3/b23-20-/t53-/m1/s1

InChIKey

QYFCRWWGFXJZNH-WYGCASPRSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-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]+	847.81128	317.0
[M+Na]+	869.79322	320.0
[M-H]-	845.79672	296.9
[M+NH4]+	864.83782	321.4
[M+K]+	885.76716	328.8
[M+H-H2O]+	829.80126	316.4
[M+HCOO]-	891.80220	314.3
[M+CH3COO]-	905.81785	312.2
[M+Na-2H]-	867.77867	294.3
[M]+	846.80345	318.1
[M]-	846.80455	318.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.81128

317.0

[M+Na]+

869.79322

320.0

[M-H]-

845.79672

296.9

[M+NH4]+

864.83782

321.4

[M+K]+

885.76716

328.8

[M+H-H2O]+

829.80126

316.4

[M+HCOO]-

891.80220

314.3

[M+CH3COO]-

905.81785

312.2

[M+Na-2H]-

867.77867

294.3

[M]+

846.80345

318.1

[M]-

846.80455

318.1

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

Schembl29949325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe