CID 5283023

11,13-dimethoxy-12-hydroxy-9-octadecenoic acid

Structural Information

Molecular Formula
C20H38O5
SMILES
CCCCCC(C(C(/C=C/CCCCCCCC(=O)O)OC)O)OC
InChI
InChI=1S/C20H38O5/c1-4-5-11-14-17(24-2)20(23)18(25-3)15-12-9-7-6-8-10-13-16-19(21)22/h12,15,17-18,20,23H,4-11,13-14,16H2,1-3H3,(H,21,22)/b15-12+
InChIKey
MQWZCHDMBWJFTK-NTCAYCPXSA-N
Compound name
(E)-12-hydroxy-11,13-dimethoxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.2719 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.279176 196.5
[M+Na]+ 381.261118 196.6
[M-H]- 357.264624 191.5
[M+NH4]+ 376.305723 199.2
[M+K]+ 397.235058 194.3
[M+H-H2O]+ 341.269160 189.5
[M+HCOO]- 403.270101 201.5
[M+CH3COO]- 417.285751 214.6
[M+Na-2H]- 379.246566 190.3
[M]+ 358.27135142 202.4
[M]- 358.27244858 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.