CID 493565

10-[3-[1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]propanoylamino]-n-[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1h-pyridin-3-yl]decanamide

Structural Information

Molecular Formula
C39H54N8O7
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NC(=O)CCCCCCCCCNC(=O)CCC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-])C
InChI
InChI=1S/C39H54N8O7/c1-5-29-26(4)42-38(52)36(30(29)20-27-18-24(2)17-25(3)19-27)43-34(50)13-11-9-7-6-8-10-12-16-41-33(49)15-14-28-22-47(39(53)44-37(28)51)35-21-31(45-46-40)32(23-48)54-35/h17-19,22,31-32,35,48H,5-16,20-21,23H2,1-4H3,(H,41,49)(H,42,52)(H,43,50)(H,44,51,53)/t31-,32+,35+/m0/s1
InChIKey
GJQBMMYQFITMSE-GTXBZULCSA-N
Compound name
10-[3-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]-N-[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]decanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.41156 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.41884 264.6
[M+Na]+ 769.40078 270.6
[M-H]- 745.40428 262.4
[M+NH4]+ 764.44538 268.0
[M+K]+ 785.37472 263.6
[M+H-H2O]+ 729.40882 249.0
[M+HCOO]- 791.40976 268.9
[M+CH3COO]- 805.42541 294.4
[M+Na-2H]- 767.38623 293.1
[M]+ 746.41101 301.5
[M]- 746.41211 301.5
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.