CID 15957450

[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [4-(2-hydroxybenzoyl)triazol-1-yl] carbonate

Structural Information

Molecular Formula
C20H19N8O11P
SMILES
C1=CC=C(C(=C1)C(=O)C2=CN(N=N2)OC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O
InChI
InChI=1S/C20H19N8O11P/c21-17-13-18(23-7-22-17)27(8-24-13)19-16(32)15(31)12(37-19)6-36-40(34,35)39-20(33)38-28-5-10(25-26-28)14(30)9-3-1-2-4-11(9)29/h1-5,7-8,12,15-16,19,29,31-32H,6H2,(H,34,35)(H2,21,22,23)/t12-,15-,16-,19-/m1/s1
InChIKey
LIFBMITYSOIOQY-BGIGGGFGSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(2-hydroxybenzoyl)triazol-1-yl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.09106 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.09834 208.8
[M+Na]+ 601.08028 213.8
[M-H]- 577.08378 200.1
[M+NH4]+ 596.12488 208.3
[M+K]+ 617.05422 209.6
[M+H-H2O]+ 561.08832 190.8
[M+HCOO]- 623.08926 210.4
[M+CH3COO]- 637.10491 214.8
[M+Na-2H]- 599.06573 197.3
[M]+ 578.09051 215.2
[M]- 578.09161 215.2
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.