CID 5274299

[4-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methylsulfamoyl]phenyl]sulfamic acid

Structural Information

Molecular Formula
C16H20N4O9S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNS(=O)(=O)C3=CC=C(C=C3)NS(=O)(=O)O)O
InChI
InChI=1S/C16H20N4O9S2/c1-9-8-20(16(23)18-15(9)22)14-6-12(21)13(29-14)7-17-30(24,25)11-4-2-10(3-5-11)19-31(26,27)28/h2-5,8,12-14,17,19,21H,6-7H2,1H3,(H,18,22,23)(H,26,27,28)/t12-,13+,14+/m0/s1
InChIKey
BDJNFLIOPMIHCB-BFHYXJOUSA-N
Compound name
[4-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfamoyl]phenyl]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.06717 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.07445 202.9
[M+Na]+ 499.05639 208.6
[M-H]- 475.05989 206.8
[M+NH4]+ 494.10099 205.8
[M+K]+ 515.03033 203.9
[M+H-H2O]+ 459.06443 196.0
[M+HCOO]- 521.06537 209.1
[M+CH3COO]- 535.08102 227.2
[M+Na-2H]- 497.04184 206.6
[M]+ 476.06662 205.3
[M]- 476.06772 205.3
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.