CID 91820006

10,2'-dihydroxy-4'-methoxy-isoflav-8-ene-7-one

Structural Information

Molecular Formula
C16H18O5
SMILES
COC1=CC(=C(C=C1)[C@H]2CC3(CCC(=O)C=C3OC2)O)O
InChI
InChI=1S/C16H18O5/c1-20-12-2-3-13(14(18)7-12)10-8-16(19)5-4-11(17)6-15(16)21-9-10/h2-3,6-7,10,18-19H,4-5,8-9H2,1H3/t10-,16?/m0/s1
InChIKey
XMRJIGCECGGEGX-VQVVDHBBSA-N
Compound name
(3R)-4a-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4,5,6-tetrahydro-2H-chromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

290.11542 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12270 164.3
[M+Na]+ 313.10464 171.2
[M-H]- 289.10814 169.8
[M+NH4]+ 308.14924 180.1
[M+K]+ 329.07858 169.1
[M+H-H2O]+ 273.11268 157.4
[M+HCOO]- 335.11362 179.1
[M+CH3COO]- 349.12927 196.6
[M+Na-2H]- 311.09009 169.1
[M]+ 290.11487 162.7
[M]- 290.11597 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.