CID 95408

2,3-dihydroxypropyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula
C21H42O5
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCC(CO)O)O
InChI
InChI=1S/C21H42O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h19-20,22-24H,2-18H2,1H3
InChIKey
RVNAQNUKCZKJCP-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

894
Patents

374.30322 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.31050 202.3
[M+Na]+ 397.29244 201.3
[M-H]- 373.29594 195.5
[M+NH4]+ 392.33704 201.7
[M+K]+ 413.26638 198.1
[M+H-H2O]+ 357.30048 195.1
[M+HCOO]- 419.30142 207.6
[M+CH3COO]- 433.31707 215.0
[M+Na-2H]- 395.27789 196.2
[M]+ 374.30267 207.9
[M]- 374.30377 207.9
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