PubChemLite - Schembl31493328 (C57H106O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,55H,4-8,10-11,13-17,19-20,22-26,28-29,31-54H2,1-3H3/b12-9-,21-18-,30-27-/t55-/m1/s1

InChIKey

YZSJMIBWBNKODT-AAHAZSIPSA-N

Compound name

[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-octadecoxypropyl] octadecanoate

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]+	871.81128	318.5
[M+Na]+	893.79322	322.3
[M-H]-	869.79672	299.3
[M+NH4]+	888.83782	323.4
[M+K]+	909.76716	331.0
[M+H-H2O]+	853.80126	317.9
[M+HCOO]-	915.80220	316.8
[M+CH3COO]-	929.81785	315.2
[M+Na-2H]-	891.77867	296.1
[M]+	870.80345	319.4
[M]-	870.80455	319.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.81128

318.5

[M+Na]+

893.79322

322.3

[M-H]-

869.79672

299.3

[M+NH4]+

888.83782

323.4

[M+K]+

909.76716

331.0

[M+H-H2O]+

853.80126

317.9

[M+HCOO]-

915.80220

316.8

[M+CH3COO]-

929.81785

315.2

[M+Na-2H]-

891.77867

296.1

[M]+

870.80345

319.4

[M]-

870.80455

319.4

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

Schembl31493328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe