CID 5364434

3-hydroxypropyl (e)-octadec-9-enoate

Structural Information

Molecular Formula
C21H40O3
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OCCCO
InChI
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h9-10,22H,2-8,11-20H2,1H3/b10-9+
InChIKey
YWBLIYFXWVRDAA-MDZDMXLPSA-N
Compound name
3-hydroxypropyl (E)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

259
Patents

340.29776 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.305036 194.2
[M+Na]+ 363.286978 195.2
[M-H]- 339.290484 190.3
[M+NH4]+ 358.331583 207.2
[M+K]+ 379.260918 190.8
[M+H-H2O]+ 323.295020 187.0
[M+HCOO]- 385.295961 211.7
[M+CH3COO]- 399.311611 213.1
[M+Na-2H]- 361.272426 191.6
[M]+ 340.29721142 201.4
[M]- 340.29830858 201.4
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