CID 53851542

8-hydroxy-9,10-epoxystearic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCCCCC1C(O1)C(CCCCCCC(=O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)
InChIKey
GQEOLYBERRZZCE-UHFFFAOYSA-N
Compound name
8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

314.2457 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.252976 178.3
[M+Na]+ 337.234918 182.5
[M-H]- 313.238424 179.3
[M+NH4]+ 332.279523 186.0
[M+K]+ 353.208858 178.9
[M+H-H2O]+ 297.242960 171.0
[M+HCOO]- 359.243901 193.9
[M+CH3COO]- 373.259551 208.4
[M+Na-2H]- 335.220366 177.2
[M]+ 314.24515142 186.4
[M]- 314.24624858 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