CID 102515040

3-hydroxyquinaldate adenylate

Structural Information

Molecular Formula
C20H19N6O9P
SMILES
C1=CC=C2C(=C1)C=C(C(=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)O
InChI
InChI=1S/C20H19N6O9P/c21-17-14-18(23-7-22-17)26(8-24-14)19-16(29)15(28)12(34-19)6-33-36(31,32)35-20(30)13-11(27)5-9-3-1-2-4-10(9)25-13/h1-5,7-8,12,15-16,19,27-29H,6H2,(H,31,32)(H2,21,22,23)/t12-,15-,16-,19-/m1/s1
InChIKey
IINMNZBGBQCPID-BGIGGGFGSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxyquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

518.0951 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.10238 213.6
[M+Na]+ 541.08432 221.9
[M+NH4]+ 536.12892 213.4
[M+K]+ 557.05826 227.1
[M-H]- 517.08782 213.4
[M+Na-2H]- 539.06977 213.5
[M]+ 518.09455 213.9
[M]- 518.09565 213.9
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.