CID 13848034

Chimyl stearate

Structural Information

Molecular Formula
C37H74O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C37H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-35-36(38)34-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3
InChIKey
TURJEXLVQHKEBK-UHFFFAOYSA-N
Compound name
(3-hexadecoxy-2-hydroxypropyl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

582.5587 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.56598 260.7
[M+Na]+ 605.54792 264.4
[M-H]- 581.55142 243.0
[M+NH4]+ 600.59252 259.8
[M+K]+ 621.52186 266.4
[M+H-H2O]+ 565.55596 259.8
[M+HCOO]- 627.55690 263.5
[M+CH3COO]- 641.57255 262.8
[M+Na-2H]- 603.53337 242.9
[M]+ 582.55815 260.1
[M]- 582.55925 260.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe