CID 4112761

Beta-nicotinamide adenine dinucleotide phosphate, periodate oxidized sodium salt

Structural Information

Molecular Formula
C21H27N7O17P3
SMILES
C1=CC(=C[N+](=C1)C(C=O)OC(COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(O)O)O)C=O)C(=O)N
InChI
InChI=1S/C21H26N7O17P3/c22-18-15-20(25-9-24-18)28(10-26-15)21-17(44-46(33,34)35)16(31)13(43-21)8-41-48(38,39)45-47(36,37)40-7-12(5-29)42-14(6-30)27-3-1-2-11(4-27)19(23)32/h1-6,9-10,12-14,16-17,21,31H,7-8H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1
InChIKey
VPYLECDBJZNETQ-UHFFFAOYSA-O
Compound name
[[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [2-[1-(3-carbamoylpyridin-1-ium-1-yl)-2-oxoethoxy]-3-oxopropyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.0676 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.07488 229.7
[M+Na]+ 765.05682 235.6
[M-H]- 741.06032 226.2
[M+NH4]+ 760.10142 231.0
[M+K]+ 781.03076 229.0
[M+H-H2O]+ 725.06486 214.4
[M+HCOO]- 787.06580 232.9
[M+CH3COO]- 801.08145 236.8
[M+Na-2H]- 763.04227 229.1
[M]+ 742.06705 241.2
[M]- 742.06815 241.2
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.