CID 49867432

4-oxo-nicotinamide-adenine dinucleotide phosphate

Structural Information

Molecular Formula
C21H29N7O18P3
SMILES
C1=C[N+](=C[C@@H](C1=O)C(=O)N)[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)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t8-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1
InChIKey
PIXSDSMVQQICPA-BYJCYCELSA-O
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[(3S)-3-carbamoyl-4-oxo-3H-pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.0782 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.08548 235.7
[M+Na]+ 783.06742 241.6
[M-H]- 759.07092 232.2
[M+NH4]+ 778.11202 237.2
[M+K]+ 799.04136 241.3
[M+H-H2O]+ 743.07546 224.0
[M+HCOO]- 805.07640 238.8
[M+CH3COO]- 819.09205 242.6
[M+Na-2H]- 781.05287 233.6
[M]+ 760.07765 242.5
[M]- 760.07875 242.5
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

No patent data available for this compound.