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
3
Annotation Hits

9
References

18
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 199.0
[M+Na]+ 467.10610 203.1
[M-H]- 443.10960 202.6
[M+NH4]+ 462.15070 202.6
[M+K]+ 483.08004 200.0
[M+H-H2O]+ 427.11414 190.6
[M+HCOO]- 489.11508 205.4
[M+CH3COO]- 503.13073 218.2
[M+Na-2H]- 465.09155 195.6
[M]+ 444.11633 193.8
[M]- 444.11743 193.8
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.