CID 5282868

5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid

Structural Information

Molecular Formula
C19H30O6
SMILES
CCCCC/C=C/CC\1C2CC(/C1=C\C(CCCC(=O)O)OO)OO2
InChI
InChI=1S/C19H30O6/c1-2-3-4-5-6-7-10-15-16(18-13-17(15)24-25-18)12-14(23-22)9-8-11-19(20)21/h6-7,12,14-15,17-18,22H,2-5,8-11,13H2,1H3,(H,20,21)/b7-6+,16-12-
InChIKey
RMDWPORTSLRMPB-SDHWVOLWSA-N
Compound name
(6Z)-5-hydroperoxy-6-[6-[(E)-oct-2-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-ylidene]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.20422 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.211496 190.9
[M+Na]+ 377.193438 193.3
[M-H]- 353.196944 190.5
[M+NH4]+ 372.238043 204.7
[M+K]+ 393.167378 191.4
[M+H-H2O]+ 337.201480 186.6
[M+HCOO]- 399.202421 203.4
[M+CH3COO]- 413.218071 209.4
[M+Na-2H]- 375.178886 188.0
[M]+ 354.20367142 195.5
[M]- 354.20476858 195.5
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

No patent data available for this compound.