CID 513573

Chembl329448

Structural Information

Molecular Formula
C23H24F2N4O11
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=C(C=C(C=C3)F)F)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H24F2N4O11/c1-37-16-15(33)21(29-5-4-13(31)28-23(29)36)39-17(16)18(19(26)34)40-22-14(32)11(30)7-12(38-22)20(35)27-10-3-2-8(24)6-9(10)25/h2-7,11,14-18,21-22,30,32-33H,1H3,(H2,26,34)(H,27,35)(H,28,31,36)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
WVUHNAQXSCYZAG-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-(2,4-difluorophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

570.141 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.14828 234.1
[M+Na]+ 593.13022 237.0
[M-H]- 569.13372 230.3
[M+NH4]+ 588.17482 235.3
[M+K]+ 609.10416 233.5
[M+H-H2O]+ 553.13826 219.9
[M+HCOO]- 615.13920 237.0
[M+CH3COO]- 629.15485 255.9
[M+Na-2H]- 591.11567 251.5
[M]+ 570.14045 249.8
[M]- 570.14155 249.8
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

patents stripe