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

53
Patents

340.29776 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.30504 194.2
[M+Na]+ 363.28698 195.2
[M-H]- 339.29048 190.3
[M+NH4]+ 358.33158 207.2
[M+K]+ 379.26092 190.8
[M+H-H2O]+ 323.29502 187.0
[M+HCOO]- 385.29596 211.7
[M+CH3COO]- 399.31161 213.1
[M+Na-2H]- 361.27243 191.6
[M]+ 340.29721 201.4
[M]- 340.29831 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