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]+ 504.102736 206.4
[M+Na]+ 526.084678 211.8
[M-H]- 502.088184 208.3
[M+NH4]+ 521.129283 206.0
[M+K]+ 542.058618 210.9
[M+H-H2O]+ 486.092720 194.4
[M+HCOO]- 548.093661 219.7
[M+CH3COO]- 562.109311 236.0
[M+Na-2H]- 524.070126 205.5
[M]+ 503.09491142 209.1
[M]- 503.09600858 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.