CID 472254

Kni-685

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(C)C(=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/c1-19-16-43(34(51)39-29(19)46)26-15-23(41-42-37)25(53-26)17-52-33(50)21(3)20(2)30(47)38-24(14-22-12-10-9-11-13-22)27(45)32(49)44-18-54-36(7,8)28(44)31(48)40-35(4,5)6/h9-13,16,20-21,23-28,45H,14-15,17-18H2,1-8H3,(H,38,47)(H,40,48)(H,39,46,51)/t20?,21?,23-,24+,25+,26+,27+,28-/m1/s1
InChIKey
QAPARNNILRWECQ-CDTCOQNZSA-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]-2,3-dimethyl-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

770.34216 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.34944 249.8
[M+Na]+ 793.33138 255.4
[M-H]- 769.33488 253.5
[M+NH4]+ 788.37598 255.0
[M+K]+ 809.30532 249.7
[M+H-H2O]+ 753.33942 233.3
[M+HCOO]- 815.34036 256.0
[M+CH3COO]- 829.35601 290.6
[M+Na-2H]- 791.31683 279.6
[M]+ 770.34161 297.0
[M]- 770.34271 297.0
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.