CID 24916816

2-hydro-beta-nad(2-)

Structural Information

Molecular Formula
C21H29N7O14P2
SMILES
C1C(=CC=CN1[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)C(=O)N
InChI
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-3,7-8,10-11,13-16,20-21,29-32H,4-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
TVJJIHUATXWSJG-NNYOXOHSSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

665.12476 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.132036 230.0
[M+Na]+ 688.113978 233.6
[M-H]- 664.117484 224.3
[M+NH4]+ 683.158583 229.8
[M+K]+ 704.087918 235.4
[M+H-H2O]+ 648.122020 215.6
[M+HCOO]- 710.122961 231.6
[M+CH3COO]- 724.138611 235.5
[M+Na-2H]- 686.099426 225.2
[M]+ 665.12421142 229.1
[M]- 665.12530858 229.1
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

patents stripe