CID 91469

Equol

Structural Information

Molecular Formula
C15H14O3
SMILES
C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
InChIKey
ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Compound name
(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1052
References

8032
Patents

242.0943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.101576 151.9
[M+Na]+ 265.083518 159.4
[M-H]- 241.087024 157.7
[M+NH4]+ 260.128123 167.8
[M+K]+ 281.057458 156.1
[M+H-H2O]+ 225.091560 145.0
[M+HCOO]- 287.092501 169.6
[M+CH3COO]- 301.108151 163.8
[M+Na-2H]- 263.068966 158.5
[M]+ 242.09375142 149.8
[M]- 242.09484858 149.8
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