CID 11561034

25615-16-1

Structural Information

Molecular Formula
C15H22N5O8P
SMILES
C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)/CO
InChI
InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1
InChIKey
IRILMCCKFANGJQ-HNNGNKQASA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

49
Patents

431.1206 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12788 195.1
[M+Na]+ 454.10982 199.4
[M+NH4]+ 449.15442 194.4
[M+K]+ 470.08376 205.4
[M-H]- 430.11332 191.1
[M+Na-2H]- 452.09527 191.9
[M]+ 431.12005 193.5
[M]- 431.12115 193.5
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

patents stripe