CID 440516

(s)-nadhx

Structural Information

Molecular Formula
C21H31N7O15P2
SMILES
C1CC(=CN([C@H]1O)[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/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
IDBZKGQRLBFUFQ-VPHRTNKSSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

683.1353 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.14258 234.8
[M+Na]+ 706.12452 240.6
[M+NH4]+ 701.16912 237.4
[M+K]+ 722.09846 240.1
[M-H]- 682.12802 231.4
[M+Na-2H]- 704.10997 234.9
[M]+ 683.13475 235.5
[M]- 683.13585 235.5
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.