CID 169501778

Silibinin-glucuronide

Structural Information

Molecular Formula
C31H30O16
SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)COC6C(C(C(C(O6)C(=O)O)O)O)O)O
InChI
InChI=1S/C31H30O16/c1-42-17-6-11(2-4-14(17)33)27-20(10-43-31-26(39)23(36)25(38)29(47-31)30(40)41)44-16-5-3-12(7-18(16)45-27)28-24(37)22(35)21-15(34)8-13(32)9-19(21)46-28/h2-9,20,23-29,31-34,36-39H,10H2,1H3,(H,40,41)
InChIKey
ACPKSEVWMJFZDW-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.1534 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.16068 246.6
[M+Na]+ 681.14262 247.4
[M+NH4]+ 676.18722 246.8
[M+K]+ 697.11656 254.1
[M-H]- 657.14612 240.9
[M+Na-2H]- 679.12807 267.1
[M]+ 658.15285 245.1
[M]- 658.15395 245.1
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.