CID 21721835

Agestricin b

Structural Information

Molecular Formula
C18H16O7
SMILES
COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC4=C(C=C3)OCO4)OC)O
InChI
InChI=1S/C18H16O7/c1-21-15-7-14-16(18(22-2)17(15)20)10(19)6-12(25-14)9-3-4-11-13(5-9)24-8-23-11/h3-5,7,12,20H,6,8H2,1-2H3
InChIKey
BGVWSIXPZPCSLV-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-hydroxy-5,7-dimethoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0896 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 174.8
[M+Na]+ 367.07882 184.1
[M-H]- 343.08232 184.8
[M+NH4]+ 362.12342 187.5
[M+K]+ 383.05276 184.8
[M+H-H2O]+ 327.08686 168.5
[M+HCOO]- 389.08780 190.7
[M+CH3COO]- 403.10345 186.9
[M+Na-2H]- 365.06427 179.1
[M]+ 344.08905 181.2
[M]- 344.09015 181.2
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.