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]+ 445.12416 198.4
[M+Na]+ 467.10610 202.9
[M-H]- 443.10960 203.3
[M+NH4]+ 462.15070 202.7
[M+K]+ 483.08004 200.5
[M+H-H2O]+ 427.11414 189.7
[M+HCOO]- 489.11508 206.3
[M+CH3COO]- 503.13073 219.9
[M+Na-2H]- 465.09155 195.3
[M]+ 444.11633 194.8
[M]- 444.11743 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.