CID 5282863

9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid

Structural Information

Molecular Formula
C18H34O6
SMILES
CCCCCC(C(/C=C/C(CCCCCCCC(=O)O)OO)O)O
InChI
InChI=1S/C18H34O6/c1-2-3-7-11-16(19)17(20)14-13-15(24-23)10-8-5-4-6-9-12-18(21)22/h13-17,19-20,23H,2-12H2,1H3,(H,21,22)/b14-13+
InChIKey
XKOSMZYONOMNMT-BUHFOSPRSA-N
Compound name
(E)-9-hydroperoxy-12,13-dihydroxyoctadec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.23553 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.24281 190.2
[M+Na]+ 369.22475 190.1
[M-H]- 345.22825 182.7
[M+NH4]+ 364.26935 189.7
[M+K]+ 385.19869 187.3
[M+H-H2O]+ 329.23279 183.7
[M+HCOO]- 391.23373 193.2
[M+CH3COO]- 405.24938 206.2
[M+Na-2H]- 367.21020 184.1
[M]+ 346.23498 192.9
[M]- 346.23608 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe