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
2
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 239.3
[M+Na]+ 652.16366 242.8
[M-H]- 628.16716 236.1
[M+NH4]+ 647.20826 240.6
[M+K]+ 668.13760 235.5
[M+H-H2O]+ 612.17170 225.0
[M+HCOO]- 674.17264 242.3
[M+CH3COO]- 688.18829 246.3
[M+Na-2H]- 650.14911 260.0
[M]+ 629.17389 254.5
[M]- 629.17499 254.5
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.