CID 166625277

Chembl5070278

Structural Information

Molecular Formula
C27H36O4
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O
InChI
InChI=1S/C27H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-24(29)26-25(30)20-23(28)21(2)27(26)31-22/h4-5,7-8,10-11,19-20,28,30H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
InChIKey
GLPOORBZPXLPFG-YSTUJMKBSA-N
Compound name
2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienyl]-5,7-dihydroxy-8-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.26135 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.26863 209.6
[M+Na]+ 447.25057 215.3
[M-H]- 423.25407 210.8
[M+NH4]+ 442.29517 218.9
[M+K]+ 463.22451 207.8
[M+H-H2O]+ 407.25861 201.3
[M+HCOO]- 469.25955 225.3
[M+CH3COO]- 483.27520 227.3
[M+Na-2H]- 445.23602 207.8
[M]+ 424.26080 216.1
[M]- 424.26190 216.1
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.