CID 123927

3-acetylpyridine adenine dinucleotide

Structural Information

Molecular Formula
C22H29N6O14P2
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=C(N=CN=C54)N)O)O)O)O
InChI
InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/p+1/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
InChIKey
KPVQNXLUPNWQHM-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)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

68
References

1143
Patents

663.1217 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.12898 226.5
[M+Na]+ 686.11092 232.7
[M+NH4]+ 681.15552 229.0
[M+K]+ 702.08486 232.7
[M-H]- 662.11442 223.2
[M+Na-2H]- 684.09637 226.5
[M]+ 663.12115 227.0
[M]- 663.12225 227.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe