CID 118753533

Chembl3544522

Structural Information

Molecular Formula
C21H20N2O9
SMILES
C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)31-18(15(13)26)32-23-19(29)21(22-20(23)30,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-16,18,24-26H,(H,22,30)(H,27,28)/t13-,14-,15+,16-,18?/m0/s1
InChIKey
HZJBKAOEYINXGB-PDHYLSHYSA-N
Compound name
(2S,3S,4S,5R)-6-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.11688 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.124156 198.4
[M+Na]+ 467.106098 202.9
[M-H]- 443.109604 203.3
[M+NH4]+ 462.150703 202.7
[M+K]+ 483.080038 200.5
[M+H-H2O]+ 427.114140 189.7
[M+HCOO]- 489.115081 206.3
[M+CH3COO]- 503.130731 219.9
[M+Na-2H]- 465.091546 195.3
[M]+ 444.11633142 194.8
[M]- 444.11742858 194.8
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.