CID 135413525

Peldesine

Structural Information

Molecular Formula
C12H11N5O
SMILES
C1=CC(=CN=C1)CC2=CNC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
InChIKey
DOHVAKFYAHLCJP-UHFFFAOYSA-N
Compound name
2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

10122
Patents

241.09636 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.103636 152.6
[M+Na]+ 264.085578 163.8
[M-H]- 240.089084 153.3
[M+NH4]+ 259.130183 165.9
[M+K]+ 280.059518 156.5
[M+H-H2O]+ 224.093620 143.5
[M+HCOO]- 286.094561 172.1
[M+CH3COO]- 300.110211 163.9
[M+Na-2H]- 262.071026 159.5
[M]+ 241.09581142 150.8
[M]- 241.09690858 150.8
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