CID 513575

Chembl94400

Structural Information

Molecular Formula
C23H25ClN4O11
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)Cl)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H25ClN4O11/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
IDBCFOUYJOPJRY-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-chlorophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.12085 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.12813 215.1
[M+Na]+ 591.11007 218.2
[M-H]- 567.11357 211.4
[M+NH4]+ 586.15467 216.5
[M+K]+ 607.08401 215.4
[M+H-H2O]+ 551.11811 201.3
[M+HCOO]- 613.11905 218.6
[M+CH3COO]- 627.13470 252.5
[M+Na-2H]- 589.09552 233.8
[M]+ 568.12030 230.8
[M]- 568.12140 230.8
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

No patent data available for this compound.