CID 472260

Kni-693

Structural Information

Molecular Formula
C38H46N8O9S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C(C)C(C)C(=O)OC[C@H]4[C@@H](C[C@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-])O
InChI
InChI=1S/C38H46N8O9S/c1-21-10-8-9-13-26(21)16-40-35(50)29-19-56-20-46(29)36(51)32(47)28(14-25-11-6-5-7-12-25)41-34(49)23(3)24(4)37(52)54-18-30-27(43-44-39)15-31(55-30)45-17-22(2)33(48)42-38(45)53/h5-13,17,23-24,27-32,47H,14-16,18-20H2,1-4H3,(H,40,50)(H,41,49)(H,42,48,53)/t23?,24?,27-,28+,29+,30+,31+,32+/m1/s1
InChIKey
IVZSLGOSUXLZJZ-WCJVPTHBSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-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

790.31085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.31813 261.1
[M+Na]+ 813.30007 266.8
[M-H]- 789.30357 264.7
[M+NH4]+ 808.34467 266.5
[M+K]+ 829.27401 263.1
[M+H-H2O]+ 773.30811 243.4
[M+HCOO]- 835.30905 267.2
[M+CH3COO]- 849.32470 293.7
[M+Na-2H]- 811.28552 289.8
[M]+ 790.31030 311.9
[M]- 790.31140 311.9
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.