CID 444450

Purine riboside-5'-monophosphate

Structural Information

Molecular Formula
C10H13N4O7P
SMILES
C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI
InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
InChIKey
MCWDCZIDTUQRHK-FDDDBJFASA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

51
Patents

332.0522 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.059476 169.0
[M+Na]+ 355.041418 176.6
[M-H]- 331.044924 167.4
[M+NH4]+ 350.086023 178.0
[M+K]+ 371.015358 176.0
[M+H-H2O]+ 315.049460 159.6
[M+HCOO]- 377.050401 186.6
[M+CH3COO]- 391.066051 197.3
[M+Na-2H]- 353.026866 169.5
[M]+ 332.05165142 171.3
[M]- 332.05274858 171.3
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