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]+ 291.122696 164.3
[M+Na]+ 313.104638 171.2
[M-H]- 289.108144 169.8
[M+NH4]+ 308.149243 180.1
[M+K]+ 329.078578 169.1
[M+H-H2O]+ 273.112680 157.4
[M+HCOO]- 335.113621 179.1
[M+CH3COO]- 349.129271 196.6
[M+Na-2H]- 311.090086 169.1
[M]+ 290.11487142 162.7
[M]- 290.11596858 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.