CID 169501864

20-o-beta-d-glucuronide

Structural Information

Molecular Formula
C30H28O16
SMILES
C1=CC2=C(C=C1C3C(C(=O)C4=C(C=C(C=C4O3)O)O)O)OC(C(O2)CO)C5=CC(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O
InChI
InChI=1S/C30H28O16/c31-9-19-26(10-1-3-15(13(33)5-10)45-30-25(39)22(36)24(38)28(46-30)29(40)41)43-17-6-11(2-4-16(17)42-19)27-23(37)21(35)20-14(34)7-12(32)8-18(20)44-27/h1-8,19,22-28,30-34,36-39H,9H2,(H,40,41)
InChIKey
FYPWZRTXNHIHJY-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[2-hydroxy-4-[2-(hydroxymethyl)-6-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

644.13776 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.14504 244.0
[M+Na]+ 667.12698 246.7
[M-H]- 643.13048 240.1
[M+NH4]+ 662.17158 245.6
[M+K]+ 683.10092 244.5
[M+H-H2O]+ 627.13502 238.6
[M+HCOO]- 689.13596 247.3
[M+CH3COO]- 703.15161 251.1
[M+Na-2H]- 665.11243 267.7
[M]+ 644.13721 257.1
[M]- 644.13831 257.1
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.