CID 484161

Kni-683

Structural Information

Molecular Formula
C35H48N8O9S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COC(=O)CC(C)(C)CC(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](C(=O)N4CSC[C@H]4C(=O)NC(C)(C)C)O)N=[N+]=[N-]
InChI
InChI=1S/C35H48N8O9S/c1-20-16-42(33(50)38-30(20)47)27-13-22(40-41-36)25(52-27)17-51-28(45)15-35(5,6)14-26(44)37-23(12-21-10-8-7-9-11-21)29(46)32(49)43-19-53-18-24(43)31(48)39-34(2,3)4/h7-11,16,22-25,27,29,46H,12-15,17-19H2,1-6H3,(H,37,44)(H,39,48)(H,38,47,50)/t22-,23+,24+,25+,27+,29+/m1/s1
InChIKey
LDQNWGHRWCHVQH-OTXFUWOLSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.3265 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.33378 253.2
[M+Na]+ 779.31572 258.8
[M-H]- 755.31922 255.0
[M+NH4]+ 774.36032 257.7
[M+K]+ 795.28966 254.5
[M+H-H2O]+ 739.32376 236.2
[M+HCOO]- 801.32470 258.7
[M+CH3COO]- 815.34035 286.1
[M+Na-2H]- 777.30117 279.6
[M]+ 756.32595 295.7
[M]- 756.32705 295.7
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.