CID 444215

5-beta-d-ribofuranosylnicotinamide adenine dinucleotide

Structural Information

Molecular Formula
C21H27N7O14P2
SMILES
C1=C(C=NC=C1C(=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)O)O)O)O
InChI
InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1
InChIKey
UINNILASBHZOTM-KMXXXSRASA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(5-carbamoylpyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

663.10913 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.11641 229.7
[M+Na]+ 686.09835 233.9
[M-H]- 662.10185 224.4
[M+NH4]+ 681.14295 229.8
[M+K]+ 702.07229 235.1
[M+H-H2O]+ 646.10639 215.2
[M+HCOO]- 708.10733 231.6
[M+CH3COO]- 722.12298 235.5
[M+Na-2H]- 684.08380 224.7
[M]+ 663.10858 230.3
[M]- 663.10968 230.3
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

patents stripe