CID 102515332

Quinoxaline-2-carboxyl adenylate

Structural Information

Molecular Formula
C19H18N7O8P
SMILES
C1=CC=C2C(=C1)N=CC(=N2)C(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C19H18N7O8P/c20-16-13-17(23-7-22-16)26(8-24-13)18-15(28)14(27)12(33-18)6-32-35(30,31)34-19(29)11-5-21-9-3-1-2-4-10(9)25-11/h1-5,7-8,12,14-15,18,27-28H,6H2,(H,30,31)(H2,20,22,23)/t12-,14-,15-,18-/m1/s1
InChIKey
VMJWEICPCDRXQL-SCFUHWHPSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] quinoxaline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

503.09546 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.10274 206.4
[M+Na]+ 526.08468 211.8
[M-H]- 502.08818 208.3
[M+NH4]+ 521.12928 206.0
[M+K]+ 542.05862 210.9
[M+H-H2O]+ 486.09272 194.4
[M+HCOO]- 548.09366 219.7
[M+CH3COO]- 562.10931 236.0
[M+Na-2H]- 524.07013 205.5
[M]+ 503.09491 209.1
[M]- 503.09601 209.1
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.