PubChemLite - Schembl31493371 (C57H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h24,26,54H,4-23,25,27-53H2,1-3H3/b26-24-/t54-/m1/s1

InChIKey

BWOHNVUJJCXFQP-RIIZGYGHSA-N

Compound name

[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-tetradecanoyloxypropyl] icosanoate

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]+	889.82188	322.9
[M+Na]+	911.80382	326.2
[M-H]-	887.80732	305.2
[M+NH4]+	906.84842	330.1
[M+K]+	927.77776	335.8
[M+H-H2O]+	871.81186	323.1
[M+HCOO]-	933.81280	318.0
[M+CH3COO]-	947.82845	317.8
[M+Na-2H]-	909.78927	300.3
[M]+	888.81405	324.9
[M]-	888.81515	324.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

889.82188

322.9

[M+Na]+

911.80382

326.2

[M-H]-

887.80732

305.2

[M+NH4]+

906.84842

330.1

[M+K]+

927.77776

335.8

[M+H-H2O]+

871.81186

323.1

[M+HCOO]-

933.81280

318.0

[M+CH3COO]-

947.82845

317.8

[M+Na-2H]-

909.78927

300.3

[M]+

888.81405

324.9

[M]-

888.81515

324.9

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

Schembl31493371

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe