CID 5283208

Trioxilin a3

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/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
InChIKey
WPLPEZUSILBTGP-CIQDQOFUSA-N
Compound name
(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

21
Patents

354.24063 Da
Monoisotopic Mass

3.1
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