PubChemLite - Schembl29670380 (C55H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,52H,4-6,9,12-15,18,21-24,29-51H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-

InChIKey

RHWAKRNYKAWEPQ-HTINPRBKSA-N

Compound name

[2-hexadecanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	851.71228	307.2
[M+Na]+	873.69422	313.8
[M-H]-	849.69772	294.3
[M+NH4]+	868.73882	315.8
[M+K]+	889.66816	320.2
[M+H-H2O]+	833.70226	307.7
[M+HCOO]-	895.70320	307.2
[M+CH3COO]-	909.71885	307.9
[M+Na-2H]-	871.67967	287.8
[M]+	850.70445	307.8
[M]-	850.70555	307.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

851.71228

307.2

[M+Na]+

873.69422

313.8

[M-H]-

849.69772

294.3

[M+NH4]+

868.73882

315.8

[M+K]+

889.66816

320.2

[M+H-H2O]+

833.70226

307.7

[M+HCOO]-

895.70320

307.2

[M+CH3COO]-

909.71885

307.9

[M+Na-2H]-

871.67967

287.8

[M]+

850.70445

307.8

[M]-

850.70555

307.8

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

Schembl29670380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe