CID 6438144

Unii-go26vc5n5g

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCC/C(=C/C/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-UNNWTIKVSA-N
Compound name
(9Z,12Z)-13-hydroperoxyoctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

0
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

No patent data available for this compound.