CID 25203449

2,5,7-trihydroxy-4'-methoxyisoflavanone

Structural Information

Molecular Formula
C16H14O6
SMILES
COC1=CC=C(C=C1)[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)O
InChI
InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)13-15(19)14-11(18)6-9(17)7-12(14)22-16(13)20/h2-7,13,16-18,20H,1H3/t13-,16-/m1/s1
InChIKey
IIQJLBKXWGKSKE-CZUORRHYSA-N
Compound name
(2R,3S)-2,5,7-trihydroxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

302.07904 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.086316 165.0
[M+Na]+ 325.068258 174.0
[M-H]- 301.071764 170.4
[M+NH4]+ 320.112863 178.2
[M+K]+ 341.042198 171.5
[M+H-H2O]+ 285.076300 157.9
[M+HCOO]- 347.077241 181.4
[M+CH3COO]- 361.092891 199.2
[M+Na-2H]- 323.053706 168.8
[M]+ 302.07849142 166.4
[M]- 302.07958858 166.4
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

patents stripe