CID 10447521

Chembl459615

Structural Information

Molecular Formula
C18H20O4
SMILES
C(CCCC#CC#CC#CC#C[C@H](CO)O)CCCC(=O)O
InChI
InChI=1S/C18H20O4/c19-16-17(20)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)22/h17,19-20H,3,5,7,9,11,13,15-16H2,(H,21,22)/t17-/m1/s1
InChIKey
HDRUWFRNPPKRDB-QGZVFWFLSA-N
Compound name
(17R)-17,18-dihydroxyoctadeca-9,11,13,15-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.13617 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 168.4
[M+Na]+ 323.12539 173.1
[M-H]- 299.12889 171.2
[M+NH4]+ 318.16999 171.6
[M+K]+ 339.09933 170.6
[M+H-H2O]+ 283.13343 161.1
[M+HCOO]- 345.13437 167.7
[M+CH3COO]- 359.15002 244.7
[M+Na-2H]- 321.11084 164.7
[M]+ 300.13562 163.4
[M]- 300.13672 163.4
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

No patent data available for this compound.