CID 90658222

Pyridine 3-aldehyde adenine dinucleotide

Structural Information

Molecular Formula
C22H27N6O15P2
SMILES
C1=CC(=C[N+](=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)C(=O)C=O
InChI
InChI=1S/C22H26N6O15P2/c23-19-14-20(25-8-24-19)28(9-26-14)22-18(34)16(32)13(42-22)7-40-45(37,38)43-44(35,36)39-6-12-15(31)17(33)21(41-12)27-3-1-2-10(4-27)11(30)5-29/h1-5,8-9,12-13,15-18,21-22,31-34H,6-7H2,(H3-,23,24,25,35,36,37,38)/p+1/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
InChIKey
JZLSMILGWQIPMM-RBEMOOQDSA-O
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-oxaldehydoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.10095 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.10823 226.2
[M+Na]+ 700.09017 232.6
[M-H]- 676.09367 221.1
[M+NH4]+ 695.13477 227.7
[M+K]+ 716.06411 231.3
[M+H-H2O]+ 660.09821 213.5
[M+HCOO]- 722.09915 229.6
[M+CH3COO]- 736.11480 233.6
[M+Na-2H]- 698.07562 222.1
[M]+ 677.10040 237.9
[M]- 677.10150 237.9
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.