CID 126457327

(z)-7-(5-((1e,3e,6z,9z)-dodeca-1,3,6,9-tetraen-1-yl)-1,2-dioxolan-3-yl)-7-hydroperoxyhept-4-enoic acid

Structural Information

Molecular Formula
C22H32O6
SMILES
CC/C=C\C/C=C\C/C=C/C=C/C1CC(OO1)C(C/C=C\CCC(=O)O)OO
InChI
InChI=1S/C22H32O6/c1-2-3-4-5-6-7-8-9-10-12-15-19-18-21(28-27-19)20(26-25)16-13-11-14-17-22(23)24/h3-4,6-7,9-13,15,19-21,25H,2,5,8,14,16-18H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,13-11-,15-12+
InChIKey
OIPKWLXLRXRCOU-MJWAYRHDSA-N
Compound name
(Z)-7-[5-[(1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraenyl]dioxolan-3-yl]-7-hydroperoxyhept-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.21988 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.22716 202.4
[M+Na]+ 415.20910 203.4
[M-H]- 391.21260 201.8
[M+NH4]+ 410.25370 211.1
[M+K]+ 431.18304 199.3
[M+H-H2O]+ 375.21714 195.6
[M+HCOO]- 437.21808 215.9
[M+CH3COO]- 451.23373 213.7
[M+Na-2H]- 413.19455 197.8
[M]+ 392.21933 205.4
[M]- 392.22043 205.4
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.