CID 101269

Glyceryl 1,3-distearate

Structural Information

Molecular Formula
C39H76O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3
InChIKey
IZHVBANLECCAGF-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-octadecanoyloxypropyl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

67650
Patents

624.5693 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.576576 266.9
[M+Na]+ 647.558518 270.9
[M-H]- 623.562024 251.5
[M+NH4]+ 642.603123 268.7
[M+K]+ 663.532458 273.7
[M+H-H2O]+ 607.566560 266.6
[M+HCOO]- 669.567501 267.5
[M+CH3COO]- 683.583151 269.3
[M+Na-2H]- 645.543966 249.1
[M]+ 624.56875142 266.3
[M]- 624.56984858 266.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe