CID 194800

69483-69-8

Structural Information

Molecular Formula

C₁₃H₂₁N₅O₃

SMILES

CCC(CO)NCCN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C13H21N5O3/c1-4-9(7-19)14-5-6-18-8-15-11-10(18)12(20)17(3)13(21)16(11)2/h8-9,14,19H,4-7H2,1-3H3

InChIKey

JEFACAYAIKTYII-UHFFFAOYSA-N

Compound name

7-[2-(1-hydroxybutan-2-ylamino)ethyl]-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 295.16443 Da
Monoisotopic Mass: -0.7
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]+	296.17171	168.8
[M+Na]+	318.15365	180.0
[M-H]-	294.15715	168.3
[M+NH4]+	313.19825	181.7
[M+K]+	334.12759	175.6
[M+H-H2O]+	278.16169	160.4
[M+HCOO]-	340.16263	188.1
[M+CH3COO]-	354.17828	205.7
[M+Na-2H]-	316.13910	171.6
[M]+	295.16388	174.7
[M]-	295.16498	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe