CID 513576

Chembl418960

Structural Information

Molecular Formula
C23H25BrN4O11
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NC3=CC=C(C=C3)Br)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H25BrN4O11/c1-36-16-15(32)21(28-7-6-13(30)27-23(28)35)38-17(16)18(19(25)33)39-22-14(31)11(29)8-12(37-22)20(34)26-10-4-2-9(24)3-5-10/h2-8,11,14-18,21-22,29,31-32H,1H3,(H2,25,33)(H,26,34)(H,27,30,35)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
LPNNEGJKODVZQO-KQSVRIFWSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(4-bromophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

612.0703 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.07758 237.1
[M+Na]+ 635.05952 239.5
[M-H]- 611.06302 233.3
[M+NH4]+ 630.10412 237.9
[M+K]+ 651.03346 236.6
[M+H-H2O]+ 595.06756 223.4
[M+HCOO]- 657.06850 239.6
[M+CH3COO]- 671.08415 254.3
[M+Na-2H]- 633.04497 252.9
[M]+ 612.06975 250.7
[M]- 612.07085 250.7
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