CID 5362585

2,3-dihydroxypropyl docosanoate

Structural Information

Molecular Formula
C25H50O4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3
InChIKey
OKMWKBLSFKFYGZ-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl docosanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

57991
Patents

414.3709 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.378176 216.6
[M+Na]+ 437.360118 214.7
[M-H]- 413.363624 210.4
[M+NH4]+ 432.404723 214.8
[M+K]+ 453.334058 210.2
[M+H-H2O]+ 397.368160 208.5
[M+HCOO]- 459.369101 223.3
[M+CH3COO]- 473.384751 226.3
[M+Na-2H]- 435.345566 210.1
[M]+ 414.37035142 224.9
[M]- 414.37144858 224.9
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