CID 5283025

9,12-dimethoxy-13-hydroxy-10-octadecenoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.2719 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.27918 196.5
[M+Na]+ 381.26112 196.6
[M-H]- 357.26462 191.5
[M+NH4]+ 376.30572 199.2
[M+K]+ 397.23506 194.3
[M+H-H2O]+ 341.26916 189.5
[M+HCOO]- 403.27010 201.5
[M+CH3COO]- 417.28575 214.6
[M+Na-2H]- 379.24657 190.3
[M]+ 358.27135 202.4
[M]- 358.27245 202.4
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

No patent data available for this compound.