CID 5283210

Trioxilin b3

Structural Information

Molecular Formula
C20H34O5
SMILES
CCCCC/C=C\C[C@H]([C@@H](C(/C=C\C/C=C\CCCC(=O)O)O)O)O
InChI
InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1
InChIKey
GOHNIXDAQODZKP-OZPSOFALSA-N
Compound name
(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

23
Patents

354.24063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.247906 194.3
[M+Na]+ 377.229848 194.2
[M-H]- 353.233354 186.6
[M+NH4]+ 372.274453 189.2
[M+K]+ 393.203788 189.1
[M+H-H2O]+ 337.237890 187.9
[M+HCOO]- 399.238831 193.7
[M+CH3COO]- 413.254481 207.2
[M+Na-2H]- 375.215296 187.1
[M]+ 354.24008142 194.7
[M]- 354.24117858 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe