CID 129626654

Chebi:137467

Structural Information

Molecular Formula
C18H32O4
SMILES
C(CCCC1C(O1)C/C=C\CCCCCO)CCCC(=O)O
InChI
InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21)/b8-4-
InChIKey
JGMIHDBBTJHADQ-YWEYNIOJSA-N
Compound name
8-[3-[(Z)-8-hydroxyoct-2-enyl]oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

312.23007 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 174.8
[M+Na]+ 335.21929 183.3
[M+NH4]+ 330.26389 179.8
[M+K]+ 351.19323 179.3
[M-H]- 311.22279 180.9
[M+Na-2H]- 333.20474 177.0
[M]+ 312.22952 178.4
[M]- 312.23062 178.4
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