CID 14877

1323-38-2

Structural Information

Molecular Formula
C21H40O5
SMILES
CCCCCC[C@H](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/t19-,20?/m1/s1
InChIKey
HDIFHQMREAYYJW-FIWHBWSRSA-N
Compound name
2,3-dihydroxypropyl (12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

14362
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 198.3
[M+Na]+ 395.27679 201.8
[M+NH4]+ 390.32139 205.6
[M+K]+ 411.25073 197.3
[M-H]- 371.28029 192.9
[M+Na-2H]- 393.26224 194.1
[M]+ 372.28702 196.5
[M]- 372.28812 196.5
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