CID 513547

Chembl328606

Structural Information

Molecular Formula
C24H27FN4O11
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)NCC3=CC=C(C=C3)F)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C24H27FN4O11/c1-37-17-16(33)22(29-7-6-14(31)28-24(29)36)39-18(17)19(20(26)34)40-23-15(32)12(30)8-13(38-23)21(35)27-9-10-2-4-11(25)5-3-10/h2-8,12,15-19,22-23,30,32-33H,9H2,1H3,(H2,26,34)(H,27,35)(H,28,31,36)/t12-,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKey
LYXGJYLSIWNIAD-RYQUHRKNSA-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-fluorophenyl)methyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

566.166 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.17328 232.4
[M+Na]+ 589.15522 235.0
[M-H]- 565.15872 228.4
[M+NH4]+ 584.19982 233.4
[M+K]+ 605.12916 232.0
[M+H-H2O]+ 549.16326 217.8
[M+HCOO]- 611.16420 235.2
[M+CH3COO]- 625.17985 254.6
[M+Na-2H]- 587.14067 249.5
[M]+ 566.16545 247.9
[M]- 566.16655 247.9
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