CID 135250

Hpph glucuronide

Structural Information

Molecular Formula
C21H20N2O9
SMILES
C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)32-18(15(13)26)31-12-8-6-11(7-9-12)21(10-4-2-1-3-5-10)19(29)22-20(30)23-21/h1-9,13-16,18,24-26H,(H,27,28)(H2,22,23,29,30)/t13-,14-,15+,16-,18?,21?/m0/s1
InChIKey
RCYKZSJKDMUDIE-MXYJCWFVSA-N
Compound name
(2S,3S,4S,5R)-6-[4-(2,5-dioxo-4-phenylimidazolidin-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

20
Patents

444.11688 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12416 200.5
[M+Na]+ 467.10610 208.7
[M+NH4]+ 462.15070 203.0
[M+K]+ 483.08004 208.1
[M-H]- 443.10960 202.0
[M+Na-2H]- 465.09155 202.9
[M]+ 444.11633 201.5
[M]- 444.11743 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe