CID 6452078

3-(2-hydroxyoctyl)oxiran-2-octanoic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCCC(CC1C(O1)CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-8-11-15(19)14-17-16(22-17)12-9-6-5-7-10-13-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)
InChIKey
YKVUWOJSBYPADP-UHFFFAOYSA-N
Compound name
8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

314.2457 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 178.3
[M+Na]+ 337.23492 182.5
[M-H]- 313.23842 179.3
[M+NH4]+ 332.27952 186.0
[M+K]+ 353.20886 178.9
[M+H-H2O]+ 297.24296 171.0
[M+HCOO]- 359.24390 193.9
[M+CH3COO]- 373.25955 208.4
[M+Na-2H]- 335.22037 177.2
[M]+ 314.24515 186.4
[M]- 314.24625 186.4
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