PubChemLite - Schembl31485702 (C59H110O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H110O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,31,57H,4-17,19-20,22-24,26,29-30,32-56H2,1-3H3/b21-18-,28-25-,31-27-/t57-/m1/s1

InChIKey

JCDXUGWUZXHDAN-JYDIDCMOSA-N

Compound name

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (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]+	899.84258	324.3
[M+Na]+	921.82452	327.9
[M-H]-	897.82802	304.4
[M+NH4]+	916.86912	329.3
[M+K]+	937.79846	337.4
[M+H-H2O]+	881.83256	323.6
[M+HCOO]-	943.83350	321.9
[M+CH3COO]-	957.84915	320.1
[M+Na-2H]-	919.80997	301.2
[M]+	898.83475	325.5
[M]-	898.83585	325.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.84258

324.3

[M+Na]+

921.82452

327.9

[M-H]-

897.82802

304.4

[M+NH4]+

916.86912

329.3

[M+K]+

937.79846

337.4

[M+H-H2O]+

881.83256

323.6

[M+HCOO]-

943.83350

321.9

[M+CH3COO]-

957.84915

320.1

[M+Na-2H]-

919.80997

301.2

[M]+

898.83475

325.5

[M]-

898.83585

325.5

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

Schembl31485702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe