CID 15957446

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

Structural Information

Molecular Formula
C18H20N7O12PS
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)N
InChI
InChI=1S/C18H20N7O12PS/c19-9-4-2-1-3-8(9)16(28)24-39(32,33)37-18(29)36-38(30,31)34-5-10-12(26)13(27)17(35-10)25-7-23-11-14(20)21-6-22-15(11)25/h1-4,6-7,10,12-13,17,26-27H,5,19H2,(H,24,28)(H,30,31)(H2,20,21,22)/t10-,12-,13-,17-/m1/s1
InChIKey
MSRJECKYKYZDQD-CNEMSGBDSA-N
Compound name
(2-aminobenzoyl)sulfamoyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.0628 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.07008 219.7
[M+Na]+ 612.05202 225.4
[M-H]- 588.05552 215.0
[M+NH4]+ 607.09662 221.0
[M+K]+ 628.02596 221.9
[M+H-H2O]+ 572.06006 203.4
[M+HCOO]- 634.06100 222.9
[M+CH3COO]- 648.07665 227.0
[M+Na-2H]- 610.03747 222.2
[M]+ 589.06225 233.1
[M]- 589.06335 233.1
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.