CID 9860619

Pomecin a

Structural Information

Molecular Formula
C18H20O3
SMILES
C1=COC(=C1)C#CC#C/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H20O3/c19-18(20)15-11-9-7-5-3-1-2-4-6-8-10-13-17-14-12-16-21-17/h2,4,12,14,16H,1,3,5,7,9,11,15H2,(H,19,20)/b4-2-
InChIKey
AKBAHATYKFKXLG-RQOWECAXSA-N
Compound name
(Z)-14-(furan-2-yl)tetradec-9-en-11,13-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

284.14124 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.148516 173.2
[M+Na]+ 307.130458 181.9
[M-H]- 283.133964 173.8
[M+NH4]+ 302.175063 183.2
[M+K]+ 323.104398 175.7
[M+H-H2O]+ 267.138500 158.0
[M+HCOO]- 329.139441 180.8
[M+CH3COO]- 343.155091 217.0
[M+Na-2H]- 305.115906 171.6
[M]+ 284.14069142 166.8
[M]- 284.14178858 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.