CID 135538735

135042-29-4

Structural Information

Molecular Formula
C10H13N5O2
SMILES
C1[C@H](CN[C@H]1CO)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C10H13N5O2/c16-3-6-1-7(2-11-6)15-5-14-8-9(15)12-4-13-10(8)17/h4-7,11,16H,1-3H2,(H,12,13,17)/t6-,7-/m1/s1
InChIKey
QBTSJWFEBMVRTN-RNFRBKRXSA-N
Compound name
9-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.10692 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11420 151.8
[M+Na]+ 258.09614 161.8
[M-H]- 234.09964 150.2
[M+NH4]+ 253.14074 165.5
[M+K]+ 274.07008 156.3
[M+H-H2O]+ 218.10418 143.1
[M+HCOO]- 280.10512 166.9
[M+CH3COO]- 294.12077 162.2
[M+Na-2H]- 256.08159 154.2
[M]+ 235.10637 149.1
[M]- 235.10747 149.1
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.