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]+ 665.112976 221.4
[M+Na]+ 687.094918 228.2
[M-H]- 663.098424 216.4
[M+NH4]+ 682.139523 222.9
[M+K]+ 703.068858 225.7
[M+H-H2O]+ 647.102960 208.9
[M+HCOO]- 709.103901 224.9
[M+CH3COO]- 723.119551 229.1
[M+Na-2H]- 685.080366 215.3
[M]+ 664.10515142 231.6
[M]- 664.10624858 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.