PubChemLite - Schembl31469127 (C59H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h20,23,25,27,56H,4-19,21-22,24,26,28-55H2,1-3H3/b23-20-,27-25-/t56-/m0/s1

InChIKey

JBTULCCTZFQLPM-JSPVYFJMSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-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]+	915.83754	326.6
[M+Na]+	937.81948	330.2
[M-H]-	913.82298	309.0
[M+NH4]+	932.86408	334.0
[M+K]+	953.79342	340.1
[M+H-H2O]+	897.82752	326.7
[M+HCOO]-	959.82846	321.8
[M+CH3COO]-	973.84411	321.7
[M+Na-2H]-	935.80493	303.8
[M]+	914.82971	328.6
[M]-	914.83081	328.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.83754

326.6

[M+Na]+

937.81948

330.2

[M-H]-

913.82298

309.0

[M+NH4]+

932.86408

334.0

[M+K]+

953.79342

340.1

[M+H-H2O]+

897.82752

326.7

[M+HCOO]-

959.82846

321.8

[M+CH3COO]-

973.84411

321.7

[M+Na-2H]-

935.80493

303.8

[M]+

914.82971

328.6

[M]-

914.83081

328.6

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

Schembl31469127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe