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]+ 287.16418 176.2
[M+Na]+ 309.14612 182.8
[M-H]- 285.14962 177.7
[M+NH4]+ 304.19072 182.3
[M+K]+ 325.12006 178.8
[M+H-H2O]+ 269.15416 164.6
[M+HCOO]- 331.15510 177.5
[M+CH3COO]- 345.17075 233.4
[M+Na-2H]- 307.13157 172.4
[M]+ 286.15635 169.0
[M]- 286.15745 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.