CID 513574

Rs-124922

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=CC(=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)27-8-2-3-9(24)10(25)6-8/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
RATIQJMMMZGLME-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-(3,4-difluorophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.