CID 4204

Chembl453190

Structural Information

Molecular Formula
C18H20O3
SMILES
CC(C#CC#CC#CC#CCCCCCCCC(=O)O)O
InChI
InChI=1S/C18H20O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)
InChIKey
MTWGWIOCIREVRF-UHFFFAOYSA-N
Compound name
17-hydroxyoctadeca-9,11,13,15-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

284.14124 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 202.1
[M+Na]+ 307.13046 203.8
[M+NH4]+ 302.17506 200.1
[M+K]+ 323.10440 198.0
[M-H]- 283.13396 195.5
[M+Na-2H]- 305.11591 197.6
[M]+ 284.14069 199.8
[M]- 284.14179 199.8
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