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]+ 355.21150 190.9
[M+Na]+ 377.19344 193.3
[M-H]- 353.19694 190.5
[M+NH4]+ 372.23804 204.7
[M+K]+ 393.16738 191.4
[M+H-H2O]+ 337.20148 186.6
[M+HCOO]- 399.20242 203.4
[M+CH3COO]- 413.21807 209.4
[M+Na-2H]- 375.17889 188.0
[M]+ 354.20367 195.5
[M]- 354.20477 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.