CID 4105428

3-acetylpyridine adenine dinucleotide phosphate sodium salt

Structural Information

Molecular Formula
C22H30N6O17P3
SMILES
CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-16(31)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-18(44-46(33,34)35)17(32)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/p+1
InChIKey
RQTYPDGHSDDJFJ-UHFFFAOYSA-O
Compound name
[[5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.088 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.09528 232.4
[M+Na]+ 766.07722 239.6
[M-H]- 742.08072 229.2
[M+NH4]+ 761.12182 234.3
[M+K]+ 782.05116 237.3
[M+H-H2O]+ 726.08526 220.4
[M+HCOO]- 788.08620 236.1
[M+CH3COO]- 802.10185 239.9
[M+Na-2H]- 764.06267 227.7
[M]+ 743.08745 240.4
[M]- 743.08855 240.4
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.