CID 44146221

Einecs 251-734-5

Structural Information

Molecular Formula
C21H42O4
SMILES
CC(COC(=O)CCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C21H42O4/c1-20(23)19-25-21(24)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-22/h20,22-23H,2-19H2,1H3
InChIKey
NTJATJHDZRPEBK-UHFFFAOYSA-N
Compound name
2-hydroxypropyl 18-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

585
Patents

358.30832 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.31560 199.2
[M+Na]+ 381.29754 199.0
[M-H]- 357.30104 193.8
[M+NH4]+ 376.34214 210.5
[M+K]+ 397.27148 195.5
[M+H-H2O]+ 341.30558 191.9
[M+HCOO]- 403.30652 214.1
[M+CH3COO]- 417.32217 214.7
[M+Na-2H]- 379.28299 194.8
[M]+ 358.30777 206.0
[M]- 358.30887 206.0
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