CID 472251

Kni-680

Structural Information

Molecular Formula
C34H46N8O9S
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)O)N=[N+]=[N-]
InChI
InChI=1S/C34H46N8O9S/c1-19-15-41(32(49)37-28(19)45)26-13-21(39-40-35)24(51-26)16-50-31(48)34(5,6)14-25(43)36-22(12-20-10-8-7-9-11-20)27(44)30(47)42-18-52-17-23(42)29(46)38-33(2,3)4/h7-11,15,21-24,26-27,44H,12-14,16-18H2,1-6H3,(H,36,43)(H,38,46)(H,37,45,49)/t21-,22+,23+,24+,26+,27+/m1/s1
InChIKey
BZUSMSABALMXKS-DXCUNGOBSA-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)-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

742.31085 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.31813 250.4
[M+Na]+ 765.30007 256.0
[M-H]- 741.30357 252.3
[M+NH4]+ 760.34467 255.0
[M+K]+ 781.27401 251.9
[M+H-H2O]+ 725.30811 233.5
[M+HCOO]- 787.30905 256.0
[M+CH3COO]- 801.32470 283.5
[M+Na-2H]- 763.28552 276.7
[M]+ 742.31030 293.0
[M]- 742.31140 293.0
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.