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]+ 351.216596 190.5
[M+Na]+ 373.198538 193.5
[M-H]- 349.202044 183.4
[M+NH4]+ 368.243143 199.4
[M+K]+ 389.172478 188.1
[M+H-H2O]+ 333.206580 178.7
[M+HCOO]- 395.207521 197.4
[M+CH3COO]- 409.223171 209.9
[M+Na-2H]- 371.183986 183.5
[M]+ 350.20877142 184.9
[M]- 350.20986858 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