CID 53689847

Schembl681597

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₃

SMILES

C[C@H](CCCCN1C(=O)C2=C(N=CN2)N(C1=O)C)O

InChI

InChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7-8,17H,3-6H2,1-2H3,(H,13,14)/t8-/m1/s1

InChIKey

BMMSHXKNEHRMPT-MRVPVSSYSA-N

Compound name

1-[(5R)-5-hydroxyhexyl]-3-methyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 266.13788 Da
Monoisotopic Mass: 0.8
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]+	267.14516	160.8
[M+Na]+	289.12710	172.0
[M-H]-	265.13060	158.6
[M+NH4]+	284.17170	174.2
[M+K]+	305.10104	167.1
[M+H-H2O]+	249.13514	152.8
[M+HCOO]-	311.13608	177.9
[M+CH3COO]-	325.15173	194.0
[M+Na-2H]-	287.11255	163.7
[M]+	266.13733	164.8
[M]-	266.13843	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe