CID 472250

Azt-protease inhibitor conjugate

Structural Information

Molecular Formula
C32H42N8O9S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCC(=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/C32H42N8O9S/c1-18-14-39(31(47)35-28(18)44)25-13-20(37-38-33)23(49-25)15-48-26(42)11-10-24(41)34-21(12-19-8-6-5-7-9-19)27(43)30(46)40-17-50-16-22(40)29(45)36-32(2,3)4/h5-9,14,20-23,25,27,43H,10-13,15-17H2,1-4H3,(H,34,41)(H,36,45)(H,35,44,47)/t20-,21-,22-,23+,25+,27-/m0/s1
InChIKey
RYHMKAILIBNFPK-OHFIAGLSSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

714.27954 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.28682 248.3
[M+Na]+ 737.26876 253.2
[M-H]- 713.27226 249.5
[M+NH4]+ 732.31336 252.6
[M+K]+ 753.24270 250.4
[M+H-H2O]+ 697.27680 231.7
[M+HCOO]- 759.27774 253.6
[M+CH3COO]- 773.29339 278.1
[M+Na-2H]- 735.25421 274.1
[M]+ 714.27899 290.4
[M]- 714.28009 290.4
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.