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
2
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 248.2
[M+Na]+ 681.14262 250.9
[M-H]- 657.14612 244.4
[M+NH4]+ 676.18722 249.7
[M+K]+ 697.11656 248.0
[M+H-H2O]+ 641.15066 242.7
[M+HCOO]- 703.15160 251.4
[M+CH3COO]- 717.16725 255.1
[M+Na-2H]- 679.12807 271.8
[M]+ 658.15285 261.4
[M]- 658.15395 261.4
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.