CID 122400995

Equol 4'-o-glucuronide

Structural Information

Molecular Formula
C21H22O9
SMILES
C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1
InChIKey
VIKIIYUHWNDRNI-LVEHSUOCSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(3S)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

418.12637 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 195.3
[M+Na]+ 441.11559 205.7
[M+NH4]+ 436.16019 199.2
[M+K]+ 457.08953 203.6
[M-H]- 417.11909 199.9
[M+Na-2H]- 439.10104 196.2
[M]+ 418.12582 197.7
[M]- 418.12692 197.7
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

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