CID 110800

Propylene glycol distearate

Structural Information

Molecular Formula
C39H76O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3
InChIKey
JEMDXOYRWHZUCG-UHFFFAOYSA-N
Compound name
2-octadecanoyloxypropyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2401
Patents

608.57434 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.58162 265.3
[M+Na]+ 631.56356 270.9
[M-H]- 607.56706 249.8
[M+NH4]+ 626.60816 268.8
[M+K]+ 647.53750 273.7
[M+H-H2O]+ 591.57160 266.2
[M+HCOO]- 653.57254 267.6
[M+CH3COO]- 667.58819 270.1
[M+Na-2H]- 629.54901 248.8
[M]+ 608.57379 266.0
[M]- 608.57489 266.0
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