CID 4204

17-hydroxyoctadeca-9,11,13,15-tetraynoic acid

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
2
Annotation Hits

6
References

2
Patents

284.14124 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.148516 167.5
[M+Na]+ 307.130458 172.3
[M-H]- 283.133964 170.5
[M+NH4]+ 302.175063 170.9
[M+K]+ 323.104398 169.7
[M+H-H2O]+ 267.138500 160.2
[M+HCOO]- 329.139441 167.1
[M+CH3COO]- 343.155091 244.7
[M+Na-2H]- 305.115906 163.9
[M]+ 284.14069142 162.6
[M]- 284.14178858 162.6
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