CID 52921873

5s-hete di-endoperoxide

Structural Information

Molecular Formula
C20H34O8
SMILES
CCCCC[C@@H](CC[C@H]1[C@H]2C[C@@H]([C@@H](OO1)/C=C/[C@H](CCCC(=O)O)O)OO2)O
InChI
InChI=1S/C20H34O8/c1-2-3-4-6-14(21)9-11-16-18-13-19(28-27-18)17(26-25-16)12-10-15(22)7-5-8-20(23)24/h10,12,14-19,21-22H,2-9,11,13H2,1H3,(H,23,24)/b12-10+/t14-,15-,16-,17-,18+,19-/m0/s1
InChIKey
DOXGUXRZAOCYPM-IPIAXWAYSA-N
Compound name
(E,5S)-5-hydroxy-7-[(1S,2S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-3,4,7,8-tetraoxabicyclo[4.2.1]nonan-2-yl]hept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.22537 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.232646 196.0
[M+Na]+ 425.214588 194.6
[M-H]- 401.218094 196.5
[M+NH4]+ 420.259193 201.7
[M+K]+ 441.188528 199.5
[M+H-H2O]+ 385.222630 191.0
[M+HCOO]- 447.223571 201.9
[M+CH3COO]- 461.239221 218.1
[M+Na-2H]- 423.200036 194.2
[M]+ 402.22482142 197.9
[M]- 402.22591858 197.9
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.