CID 5282953

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

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCCC1C(O1)/C=C/C(CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+
InChIKey
WCCLYKMJXGYGEN-BUHFOSPRSA-N
Compound name
(E)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

312.23007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 177.4
[M+Na]+ 335.21929 182.0
[M-H]- 311.22279 178.5
[M+NH4]+ 330.26389 185.2
[M+K]+ 351.19323 177.8
[M+H-H2O]+ 295.22733 170.3
[M+HCOO]- 357.22827 193.2
[M+CH3COO]- 371.24392 207.1
[M+Na-2H]- 333.20474 176.3
[M]+ 312.22952 184.8
[M]- 312.23062 184.8
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