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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.114196	151.8
[M+Na]+	258.096138	161.8
[M-H]-	234.099644	150.2
[M+NH4]+	253.140743	165.5
[M+K]+	274.070078	156.3
[M+H-H2O]+	218.104180	143.1
[M+HCOO]-	280.105121	166.9
[M+CH3COO]-	294.120771	162.2
[M+Na-2H]-	256.081586	154.2
[M]+	235.10637142	149.1
[M]-	235.10746858	149.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.