CID 9818312

9,10-epoxy-18-hydroxyoctadecanoic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)
InChIKey
ITTPZDMHCNGAGQ-UHFFFAOYSA-N
Compound name
8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

194
Patents

314.2457 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 178.3
[M+Na]+ 337.23492 182.7
[M-H]- 313.23842 179.2
[M+NH4]+ 332.27952 186.0
[M+K]+ 353.20886 178.7
[M+H-H2O]+ 297.24296 170.9
[M+HCOO]- 359.24390 194.8
[M+CH3COO]- 373.25955 207.6
[M+Na-2H]- 335.22037 178.3
[M]+ 314.24515 187.0
[M]- 314.24625 187.0
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