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

1
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

patents stripe