CID 10017689

Maracin a

Structural Information

Molecular Formula
C19H24O3
SMILES
C=C/C=C\C/C=C/C/C=C/CCC#CO/C=C/CCC(=O)O
InChI
InChI=1S/C19H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-18-15-13-16-19(20)21/h2-4,6-7,9-10,15,18H,1,5,8,11-13,16H2,(H,20,21)/b4-3-,7-6+,10-9+,18-15+
InChIKey
HNCZZAFOQUEHGF-APDSTEBESA-N
Compound name
(E)-5-[(5E,8E,11Z)-tetradeca-5,8,11,13-tetraen-1-ynoxy]pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.17255 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 174.5
[M+Na]+ 323.16177 180.8
[M-H]- 299.16527 171.5
[M+NH4]+ 318.20637 187.6
[M+K]+ 339.13571 173.8
[M+H-H2O]+ 283.16981 162.6
[M+HCOO]- 345.17075 188.6
[M+CH3COO]- 359.18640 205.8
[M+Na-2H]- 321.14722 173.1
[M]+ 300.17200 171.7
[M]- 300.17310 171.7
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.