CID 101627

2,3-dihydroxypropyl 12-hydroxyoctadec-9-enoate

Structural Information

Molecular Formula
C21H40O5
SMILES
CCCCCCC(CC=CCCCCCCCC(=O)OCC(CO)O)O
InChI
InChI=1S/C21H40O5/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/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3
InChIKey
HDIFHQMREAYYJW-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13293
Patents

372.28757 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.29485 201.0
[M+Na]+ 395.27679 200.4
[M-H]- 371.28029 194.3
[M+NH4]+ 390.32139 199.5
[M+K]+ 411.25073 196.5
[M+H-H2O]+ 355.28483 193.8
[M+HCOO]- 417.28577 206.0
[M+CH3COO]- 431.30142 213.6
[M+Na-2H]- 393.26224 194.9
[M]+ 372.28702 205.8
[M]- 372.28812 205.8
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