PubChemLite - Schembl31469148 (C55H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,33-34,36-37,52H,4-15,18,21-24,29-32,35,38-51H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,36-33-,37-34-/t52-/m0/s1

InChIKey

GACNZDCOYMMJND-RGNDZNKWSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-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.

Schembl31469148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe