CID 169502078

7-o-beta-d-glucuronide

Structural Information

Molecular Formula
C30H28O16
SMILES
C1=CC(=C(C=C1C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)O)CO)O)O
InChI
InChI=1S/C30H28O16/c31-9-19-26(10-1-3-13(32)14(33)5-10)44-17-6-11(2-4-16(17)43-19)27-23(37)21(35)20-15(34)7-12(8-18(20)45-27)42-30-25(39)22(36)24(38)28(46-30)29(40)41/h1-8,19,22-28,30-34,36-39H,9H2,(H,40,41)
InChIKey
QIHUBNGICRHDKQ-UHFFFAOYSA-N
Compound name
6-[[2-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
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 242.6
[M+Na]+ 667.12698 243.5
[M+NH4]+ 662.17158 242.9
[M+K]+ 683.10092 250.3
[M-H]- 643.13048 237.0
[M+Na-2H]- 665.11243 263.1
[M]+ 644.13721 241.1
[M]- 644.13831 241.1
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.