CID 5274296

2,4(1h,3h)-pyrimidinedione, 1-[5-[[(4-bromophenyl)sulfonyl]amino]-2,5-dideoxy-b-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C16H18BrN3O6S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNS(=O)(=O)C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C16H18BrN3O6S/c1-9-8-20(16(23)19-15(9)22)14-6-12(21)13(26-14)7-18-27(24,25)11-4-2-10(17)3-5-11/h2-5,8,12-14,18,21H,6-7H2,1H3,(H,19,22,23)/t12-,13+,14+/m0/s1
InChIKey
GKMBTGRMXXYSJB-BFHYXJOUSA-N
Compound name
4-bromo-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.00998 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.01726 185.5
[M+Na]+ 481.99920 196.7
[M-H]- 458.00270 194.2
[M+NH4]+ 477.04380 195.1
[M+K]+ 497.97314 184.5
[M+H-H2O]+ 442.00724 184.1
[M+HCOO]- 504.00818 196.4
[M+CH3COO]- 518.02383 220.3
[M+Na-2H]- 479.98465 187.8
[M]+ 459.00943 206.1
[M]- 459.01053 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.