CID 5496296

Chembl94839

Structural Information

Molecular Formula
C24H31N5O11S
SMILES
CC(C)(C)C1=CSC(=N1)NC(=O)C2=C[C@@H]([C@@H]([C@H](O2)O[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C24H31N5O11S/c1-24(2,3)11-8-41-22(26-11)28-19(35)10-7-9(30)13(32)21(38-10)40-17(18(25)34)16-15(37-4)14(33)20(39-16)29-6-5-12(31)27-23(29)36/h5-9,13-17,20-21,30,32-33H,1-4H3,(H2,25,34)(H,26,28,35)(H,27,31,36)/t9-,13-,14+,15-,16-,17+,20+,21+/m0/s1
InChIKey
LCQWKPWPNWSSBL-LGARMCAYSA-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-tert-butyl-1,3-thiazol-2-yl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.1741 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.18138 231.9
[M+Na]+ 620.16332 236.8
[M-H]- 596.16682 228.6
[M+NH4]+ 615.20792 233.8
[M+K]+ 636.13726 234.6
[M+H-H2O]+ 580.17136 218.0
[M+HCOO]- 642.17230 235.5
[M+CH3COO]- 656.18795 257.0
[M+Na-2H]- 618.14877 243.1
[M]+ 597.17355 249.6
[M]- 597.17465 249.6
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.