CID 138756675

3-acetylpyridine deamino nad

Structural Information

Molecular Formula
C22H28N5O15P2
SMILES
CC(=O)C1=C[N+](=CC=C1)[C@@H]2[C@@H]([C@@H](C(O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C([C@H](C(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-TWGMSDHDSA-O
Compound name
[[(3S,4R,5S)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4R)-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 221.4
[M+Na]+ 687.09492 228.2
[M-H]- 663.09842 216.4
[M+NH4]+ 682.13952 222.9
[M+K]+ 703.06886 225.7
[M+H-H2O]+ 647.10296 208.9
[M+HCOO]- 709.10390 224.9
[M+CH3COO]- 723.11955 229.1
[M+Na-2H]- 685.08037 215.3
[M]+ 664.10515 231.6
[M]- 664.10625 231.6
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.