PubChemLite - Schembl29575509 (C58H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,19,25,27,29-30,33,36,42,45,55H,4-15,17-18,20-24,26,28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b19-16-,27-25-,30-29-,36-33-,45-42-/t55-/m0/s1

InChIKey

ZGFCQUZATSUQGN-PNWOOEDCSA-N

Compound name

[(2S)-2-octadecanoyloxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	895.77492	317.7
[M+Na]+	917.75686	323.3
[M-H]-	893.76036	302.9
[M+NH4]+	912.80146	326.1
[M+K]+	933.73080	331.4
[M+H-H2O]+	877.76490	318.0
[M+HCOO]-	939.76584	315.8
[M+CH3COO]-	953.78149	316.4
[M+Na-2H]-	915.74231	296.8
[M]+	894.76709	318.9
[M]-	894.76819	318.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.77492

317.7

[M+Na]+

917.75686

323.3

[M-H]-

893.76036

302.9

[M+NH4]+

912.80146

326.1

[M+K]+

933.73080

331.4

[M+H-H2O]+

877.76490

318.0

[M+HCOO]-

939.76584

315.8

[M+CH3COO]-

953.78149

316.4

[M+Na-2H]-

915.74231

296.8

[M]+

894.76709

318.9

[M]-

894.76819

318.9

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

Schembl29575509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe