CID 90657762

3-pyridinecarboxaldehyde adenine dinucleotide

Structural Information

Molecular Formula
C21H28N6O14P2
SMILES
C1C=CN(C=C1C=O)[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/C21H28N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1,3-5,8-9,11-12,14-17,20-21,29-32H,2,6-7H2,(H,33,34)(H,35,36)(H2,22,23,24)/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1
InChIKey
NRKZYQNTPCVMPW-PLEFRAQWSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-formyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.1139 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.12118 226.1
[M+Na]+ 673.10312 230.3
[M-H]- 649.10662 219.8
[M+NH4]+ 668.14772 225.7
[M+K]+ 689.07706 230.5
[M+H-H2O]+ 633.11116 212.0
[M+HCOO]- 695.11210 227.6
[M+CH3COO]- 709.12775 231.7
[M+Na-2H]- 671.08857 218.1
[M]+ 650.11335 221.7
[M]- 650.11445 221.7
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.