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]+ 403.23265 196.0
[M+Na]+ 425.21459 194.6
[M-H]- 401.21809 196.5
[M+NH4]+ 420.25919 201.7
[M+K]+ 441.18853 199.5
[M+H-H2O]+ 385.22263 191.0
[M+HCOO]- 447.22357 201.9
[M+CH3COO]- 461.23922 218.1
[M+Na-2H]- 423.20004 194.2
[M]+ 402.22482 197.9
[M]- 402.22592 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.