CID 15957447

[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] benzoylsulfamoyl carbonate

Structural Information

Molecular Formula
C18H19N6O12PS
SMILES
C1=CC=C(C=C1)C(=O)NS(=O)(=O)OC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C18H19N6O12PS/c19-14-11-15(21-7-20-14)24(8-22-11)17-13(26)12(25)10(34-17)6-33-37(29,30)35-18(28)36-38(31,32)23-16(27)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,25-26H,6H2,(H,23,27)(H,29,30)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
InChIKey
SIZACZGUSUVJEG-CNEMSGBDSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.05194 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.05922 213.8
[M+Na]+ 597.04116 219.8
[M-H]- 573.04466 209.3
[M+NH4]+ 592.08576 215.1
[M+K]+ 613.01510 215.0
[M+H-H2O]+ 557.04920 197.5
[M+HCOO]- 619.05014 217.2
[M+CH3COO]- 633.06579 245.1
[M+Na-2H]- 595.02661 214.1
[M]+ 574.05139 225.4
[M]- 574.05249 225.4
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.