CID 92035703

Dtxsid001229809

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCCC(=CC/C=C\CCCCCCCC(=O)O)OO
InChI
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15?
InChIKey
ITZHGZMZQUJODL-MMDKRFMXSA-N
Compound name
(9Z)-13-hydroperoxyoctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

7
Patents

312.23007 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 182.9
[M+Na]+ 335.21929 184.7
[M-H]- 311.22279 178.3
[M+NH4]+ 330.26389 196.0
[M+K]+ 351.19323 180.6
[M+H-H2O]+ 295.22733 176.4
[M+HCOO]- 357.22827 199.3
[M+CH3COO]- 371.24392 203.6
[M+Na-2H]- 333.20474 180.2
[M]+ 312.22952 187.1
[M]- 312.23062 187.1
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