CID 513570

Chembl96162

Structural Information

Molecular Formula
C23H25FN4O11
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(=CC=C3)F)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H25FN4O11/c1-36-16-15(32)21(28-6-5-13(30)27-23(28)35)38-17(16)18(19(25)33)39-22-14(31)11(29)8-12(37-22)20(34)26-10-4-2-3-9(24)7-10/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
BDNIXPRMHVPKKV-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-(3-fluorophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

552.1504 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.15768 229.5
[M+Na]+ 575.13962 232.1
[M-H]- 551.14312 225.5
[M+NH4]+ 570.18422 230.6
[M+K]+ 591.11356 229.3
[M+H-H2O]+ 535.14766 215.0
[M+HCOO]- 597.14860 232.4
[M+CH3COO]- 611.16425 251.8
[M+Na-2H]- 573.12507 246.5
[M]+ 552.14985 245.0
[M]- 552.15095 245.0
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