CID 101630

2-hydroxypropyl 12-hydroxyoctadec-9-enoate

Structural Information

Molecular Formula
C21H40O4
SMILES
CCCCCCC(CC=CCCCCCCCC(=O)OCC(C)O)O
InChI
InChI=1S/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3
InChIKey
JZSMZIOJUHECHW-UHFFFAOYSA-N
Compound name
2-hydroxypropyl 12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4744
Patents

356.29266 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.29994 198.5
[M+Na]+ 379.28188 198.5
[M-H]- 355.28538 193.3
[M+NH4]+ 374.32648 209.9
[M+K]+ 395.25582 194.9
[M+H-H2O]+ 339.28992 191.5
[M+HCOO]- 401.29086 212.7
[M+CH3COO]- 415.30651 214.1
[M+Na-2H]- 377.26733 192.9
[M]+ 356.29211 203.9
[M]- 356.29321 203.9
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

No patent data available for this compound.