67953-14-4 (C45H86O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC1(COCC(C1O)(CO)COC(=O)CCCCCCCCCCCCCCCCC)CO

InChI

InChI=1S/C45H86O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(48)52-39-44(35-46)37-51-38-45(36-47,43(44)50)40-53-42(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46-47,50H,3-40H2,1-2H3

InChIKey

FTTUXMDJGRNMLP-UHFFFAOYSA-N

Compound name

[4-hydroxy-3,5-bis(hydroxymethyl)-5-(octadecanoyloxymethyl)oxan-3-yl]methyl 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]+	755.639536	285.6
[M+Na]+	777.621478	287.9
[M-H]-	753.624984	272.7
[M+NH4]+	772.666083	286.1
[M+K]+	793.595418	290.8
[M+H-H2O]+	737.629520	285.7
[M+HCOO]-	799.630461	291.8
[M+CH3COO]-	813.646111	284.7
[M+Na-2H]-	775.606926	264.6
[M]+	754.63171142	284.2
[M]-	754.63280858	284.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.639536

285.6

[M+Na]+

777.621478

287.9

[M-H]-

753.624984

272.7

[M+NH4]+

772.666083

286.1

[M+K]+

793.595418

290.8

[M+H-H2O]+

737.629520

285.7

[M+HCOO]-

799.630461

291.8

[M+CH3COO]-

813.646111

284.7

[M+Na-2H]-

775.606926

264.6

[M]+

754.63171142

284.2

[M]-

754.63280858

284.2

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

67953-14-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe