CID 9543645

5,6,15-trihydroxy-7,9,13-eicosatrien-11-ynoic acid

Structural Information

Molecular Formula
C20H30O5
SMILES
CCCCCC(/C=C/C#C/C=C/C=C/C(C(CCCC(=O)O)O)O)O
InChI
InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h5,7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b7-5+,13-9+,14-10+
InChIKey
FGNHRTMSQFGXDG-AWDXSQJBSA-N
Compound name
(7E,9E,13E)-5,6,15-trihydroxyicosa-7,9,13-trien-11-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

350.20932 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 190.5
[M+Na]+ 373.19854 193.5
[M-H]- 349.20204 183.4
[M+NH4]+ 368.24314 199.4
[M+K]+ 389.17248 188.1
[M+H-H2O]+ 333.20658 178.7
[M+HCOO]- 395.20752 197.4
[M+CH3COO]- 409.22317 209.9
[M+Na-2H]- 371.18399 183.5
[M]+ 350.20877 184.9
[M]- 350.20987 184.9
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

patents stripe