CID 5282956

9,13-dihydroxy-12-ethoxy-10-octadecenoic acid

Structural Information

Molecular Formula
C20H38O5
SMILES
CCCCCC(C(/C=C/C(CCCCCCCC(=O)O)O)OCC)O
InChI
InChI=1S/C20H38O5/c1-3-5-9-13-18(22)19(25-4-2)16-15-17(21)12-10-7-6-8-11-14-20(23)24/h15-19,21-22H,3-14H2,1-2H3,(H,23,24)/b16-15+
InChIKey
IEEBTNFNSJRPDT-FOCLMDBBSA-N
Compound name
(E)-12-ethoxy-9,13-dihydroxyoctadec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

358.2719 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.279176 196.8
[M+Na]+ 381.261118 196.4
[M-H]- 357.264624 190.3
[M+NH4]+ 376.305723 196.3
[M+K]+ 397.235058 193.3
[M+H-H2O]+ 341.269160 190.0
[M+HCOO]- 403.270101 199.2
[M+CH3COO]- 417.285751 212.3
[M+Na-2H]- 379.246566 190.0
[M]+ 358.27135142 200.7
[M]- 358.27244858 200.7
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