PubChemLite - Schembl29670611 (C56H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27,30-31,37,40,53H,4-24,26,28-29,32-36,38-39,41-52H2,1-3H3/b27-25-,31-30-,40-37-/t53-/m0/s1

InChIKey

QLOJOHRHOCAOLY-UZCMVXDJSA-N

Compound name

[(2S)-2-octadecanoyloxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	871.77492	315.8
[M+Na]+	893.75686	320.4
[M-H]-	869.76036	300.0
[M+NH4]+	888.80146	323.5
[M+K]+	909.73080	328.7
[M+H-H2O]+	853.76490	316.1
[M+HCOO]-	915.76584	312.8
[M+CH3COO]-	929.78149	313.4
[M+Na-2H]-	891.74231	294.5
[M]+	870.76709	317.1
[M]-	870.76819	317.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.77492

315.8

[M+Na]+

893.75686

320.4

[M-H]-

869.76036

300.0

[M+NH4]+

888.80146

323.5

[M+K]+

909.73080

328.7

[M+H-H2O]+

853.76490

316.1

[M+HCOO]-

915.76584

312.8

[M+CH3COO]-

929.78149

313.4

[M+Na-2H]-

891.74231

294.5

[M]+

870.76709

317.1

[M]-

870.76819

317.1

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

Schembl29670611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe