CID 136192483

3-acetylpyridine hypoxanthine dinucleotide

Structural Information

Molecular Formula
C22H28N5O15P2
SMILES
CC(=O)C1=C[N+](=CC=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)O)O)O)O
InChI
InChI=1S/C22H27N5O15P2/c1-10(28)11-3-2-4-26(5-11)21-17(31)15(29)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(30)18(32)22(41-13)27-9-25-14-19(27)23-8-24-20(14)33/h2-5,8-9,12-13,15-18,21-22,29-32H,6-7H2,1H3,(H2-,23,24,33,34,35,36,37)/p+1/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
InChIKey
OFZRVBGRUHGJOH-RBEMOOQDSA-O
Compound name
[[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.1057 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.11298 224.5
[M+Na]+ 687.09492 230.6
[M+NH4]+ 682.13952 226.8
[M+K]+ 703.06886 231.4
[M-H]- 663.09842 221.1
[M+Na-2H]- 685.08037 224.8
[M]+ 664.10515 224.8
[M]- 664.10625 224.8
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.