CID 136663122

Deamino dpn sodium salt

Structural Information

Molecular Formula
C21H27N6O15P2
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)O)O)O)C(=O)N
InChI
InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(31)16(10(5-28)39-20)41-44(36,37)42-43(34,35)38-6-11-13(29)14(30)21(40-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
KNDSJADEONYFPX-NNYOXOHSSA-O
Compound name
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.10095 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.10823 223.9
[M+Na]+ 688.09017 230.2
[M+NH4]+ 683.13477 226.6
[M+K]+ 704.06411 230.4
[M-H]- 664.09367 220.8
[M+Na-2H]- 686.07562 224.5
[M]+ 665.10040 224.6
[M]- 665.10150 224.6
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.