CID 3457651

Ethyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula
C20H40O3
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCC)O
InChI
InChI=1S/C20H40O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h19,21H,3-18H2,1-2H3
InChIKey
FAUQJFRSOKONGU-UHFFFAOYSA-N
Compound name
ethyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

329
Patents

328.29776 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.305036 192.1
[M+Na]+ 351.286978 192.9
[M-H]- 327.290484 188.4
[M+NH4]+ 346.331583 205.5
[M+K]+ 367.260918 189.9
[M+H-H2O]+ 311.295020 185.1
[M+HCOO]- 373.295961 208.7
[M+CH3COO]- 387.311611 212.4
[M+Na-2H]- 349.272426 188.6
[M]+ 328.29721142 199.1
[M]- 328.29830858 199.1
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