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]+ 301.143446 168.4
[M+Na]+ 323.125388 173.1
[M-H]- 299.128894 171.2
[M+NH4]+ 318.169993 171.6
[M+K]+ 339.099328 170.6
[M+H-H2O]+ 283.133430 161.1
[M+HCOO]- 345.134371 167.7
[M+CH3COO]- 359.150021 244.7
[M+Na-2H]- 321.110836 164.7
[M]+ 300.13562142 163.4
[M]- 300.13671858 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.