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]+ 359.27918 196.8
[M+Na]+ 381.26112 196.4
[M-H]- 357.26462 190.3
[M+NH4]+ 376.30572 196.3
[M+K]+ 397.23506 193.3
[M+H-H2O]+ 341.26916 190.0
[M+HCOO]- 403.27010 199.2
[M+CH3COO]- 417.28575 212.3
[M+Na-2H]- 379.24657 190.0
[M]+ 358.27135 200.7
[M]- 358.27245 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