CID 163884

Carba-nicotinamide-adenine-dinucleotide

Structural Information

Molecular Formula
C22H30N7O13P2
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1[N+]2=CC=CC(=C2)C(=O)N)O)O)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
InChI
InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1
InChIKey
DGPLSUKWXXSBCU-VGXGLJSLSA-O
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(1R,2R,3S,4R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.1377 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.14498 228.3
[M+Na]+ 685.12692 235.7
[M-H]- 661.13042 222.7
[M+NH4]+ 680.17152 230.0
[M+K]+ 701.10086 234.6
[M+H-H2O]+ 645.13496 213.1
[M+HCOO]- 707.13590 231.8
[M+CH3COO]- 721.15155 235.7
[M+Na-2H]- 683.11237 225.4
[M]+ 662.13715 242.5
[M]- 662.13825 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.