CID 169502141

Bis-(p-hydroxyphenyl)-pyridyl-2-methane-diglucuronide

Structural Information

Molecular Formula
C30H31NO14
SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C30H31NO14/c32-19-21(34)25(27(38)39)44-29(23(19)36)42-15-8-4-13(5-9-15)18(17-3-1-2-12-31-17)14-6-10-16(11-7-14)43-30-24(37)20(33)22(35)26(45-30)28(40)41/h1-12,18-26,29-30,32-37H,(H,38,39)(H,40,41)
InChIKey
SYRQDFQRXUIAKM-UHFFFAOYSA-N
Compound name
6-[4-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-pyridin-2-ylmethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.17444 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.18172 242.7
[M+Na]+ 652.16366 244.8
[M+NH4]+ 647.20826 243.8
[M+K]+ 668.13760 248.3
[M-H]- 628.16716 237.6
[M+Na-2H]- 650.14911 262.4
[M]+ 629.17389 242.0
[M]- 629.17499 242.0
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.