CID 126457328

4-(5'-((1e,3e,6z,9z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid

Structural Information

Molecular Formula
C22H32O8
SMILES
CC/C=C\C/C=C\C/C=C/C=C/C1CC(OO1)C2CC(OO2)C(CCC(=O)O)OO
InChI
InChI=1S/C22H32O8/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-19(28-27-17)21-16-20(29-30-21)18(26-25)13-14-22(23)24/h3-4,6-7,9-12,17-21,25H,2,5,8,13-16H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,12-11+
InChIKey
KTKHEQUWMNHXRH-OOWSTOOWSA-N
Compound name
4-[5-[5-[(1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraenyl]dioxolan-3-yl]dioxolan-3-yl]-4-hydroperoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.20972 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21700 208.7
[M+Na]+ 447.19894 208.9
[M-H]- 423.20244 212.7
[M+NH4]+ 442.24354 214.7
[M+K]+ 463.17288 208.3
[M+H-H2O]+ 407.20698 203.6
[M+HCOO]- 469.20792 219.5
[M+CH3COO]- 483.22357 219.0
[M+Na-2H]- 445.18439 203.6
[M]+ 424.20917 212.3
[M]- 424.21027 212.3
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.