CID 5283210

Troxilin 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
3
Annotation Hits

2
References

15
Patents

354.24063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24791 192.8
[M+Na]+ 377.22985 195.7
[M+NH4]+ 372.27445 195.7
[M+K]+ 393.20379 195.3
[M-H]- 353.23335 186.1
[M+Na-2H]- 375.21530 187.6
[M]+ 354.24008 190.3
[M]- 354.24118 190.3
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