CID 10016854

Chembl459819

Structural Information

Molecular Formula
C18H22O3
SMILES
C[C@@H](/C=C/C#CC#CC#CCCCCCCCC(=O)O)O
InChI
InChI=1S/C18H22O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h13,15,17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/b15-13+/t17-/m0/s1
InChIKey
UQORHUYKZNBNLF-VOGRQWBCSA-N
Compound name
(E,17S)-17-hydroxyoctadec-15-en-9,11,13-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.1569 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 176.2
[M+Na]+ 309.146118 182.8
[M-H]- 285.149624 177.7
[M+NH4]+ 304.190723 182.3
[M+K]+ 325.120058 178.8
[M+H-H2O]+ 269.154160 164.6
[M+HCOO]- 331.155101 177.5
[M+CH3COO]- 345.170751 233.4
[M+Na-2H]- 307.131566 172.4
[M]+ 286.15635142 169.0
[M]- 286.15744858 169.0
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.