CID 42607631

Agestricin a

Structural Information

Molecular Formula
C18H16O7
SMILES
COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)OC)O
InChI
InChI=1S/C18H16O7/c1-22-15-8-12(20)16(18(23-2)17(15)21)11(19)5-3-10-4-6-13-14(7-10)25-9-24-13/h3-8,20-21H,9H2,1-2H3/b5-3+
InChIKey
RAPHKYZKLYRNAR-HWKANZROSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,6-dihydroxy-2,4-dimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0896 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 176.3
[M+Na]+ 367.07882 184.7
[M-H]- 343.08232 183.5
[M+NH4]+ 362.12342 188.6
[M+K]+ 383.05276 183.8
[M+H-H2O]+ 327.08686 169.9
[M+HCOO]- 389.08780 194.2
[M+CH3COO]- 403.10345 207.5
[M+Na-2H]- 365.06427 178.3
[M]+ 344.08905 182.6
[M]- 344.09015 182.6
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

No patent data available for this compound.