CID 472253

[(2r,3r,5s)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 4-[[(1s,2s)-1-benzyl-3-[(4r)-4-(tert-butylcarbamoyl)-5,5-dimethyl-thiazolidin-3-yl]-2-hydroxy-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butanoate

Structural Information

Molecular Formula
C36H50N8O9S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COC(=O)C(C)(C)CC(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](C(=O)N4CSC([C@H]4C(=O)NC(C)(C)C)(C)C)O)N=[N+]=[N-]
InChI
InChI=1S/C36H50N8O9S/c1-20-17-43(33(51)39-29(20)47)26-15-22(41-42-37)24(53-26)18-52-32(50)35(5,6)16-25(45)38-23(14-21-12-10-9-11-13-21)27(46)31(49)44-19-54-36(7,8)28(44)30(48)40-34(2,3)4/h9-13,17,22-24,26-28,46H,14-16,18-19H2,1-8H3,(H,38,45)(H,40,48)(H,39,47,51)/t22-,23+,24+,26+,27+,28-/m1/s1
InChIKey
VUJJTOYXLSGLJE-GOSCKZQVSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

770.34216 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.34944 247.8
[M+Na]+ 793.33138 254.3
[M-H]- 769.33488 250.5
[M+NH4]+ 788.37598 252.8
[M+K]+ 809.30532 248.1
[M+H-H2O]+ 753.33942 231.5
[M+HCOO]- 815.34036 253.9
[M+CH3COO]- 829.35601 289.4
[M+Na-2H]- 791.31683 276.0
[M]+ 770.34161 291.1
[M]- 770.34271 291.1
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.