CID 128517

6-deoxypenciclovir

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₂

SMILES

C1=C2C(=NC(=N1)N)N(C=N2)CCC(CO)CO

InChI

InChI=1S/C10H15N5O2/c11-10-12-3-8-9(14-10)15(6-13-8)2-1-7(4-16)5-17/h3,6-7,16-17H,1-2,4-5H2,(H2,11,12,14)

InChIKey

WJOWACPJSFGNRM-UHFFFAOYSA-N

Compound name

2-[2-(2-aminopurin-9-yl)ethyl]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 251
Patents: 237.12257 Da
Monoisotopic Mass: -1.1
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]+	238.129846	152.5
[M+Na]+	260.111788	161.5
[M-H]-	236.115294	149.4
[M+NH4]+	255.156393	166.0
[M+K]+	276.085728	157.4
[M+H-H2O]+	220.119830	144.0
[M+HCOO]-	282.120771	170.3
[M+CH3COO]-	296.136421	189.4
[M+Na-2H]-	258.097236	157.7
[M]+	237.12202142	153.4
[M]-	237.12311858	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe