CID 56858

G 90a

Structural Information

Molecular Formula

C₁₁H₁₇N₅O₃

SMILES

CN1C2=C(N=C1NCCCO)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C11H17N5O3/c1-14-7-8(13-10(14)12-5-4-6-17)15(2)11(19)16(3)9(7)18/h17H,4-6H2,1-3H3,(H,12,13)

InChIKey

WYIRAEXIRSTMPM-UHFFFAOYSA-N

Compound name

8-(3-hydroxypropylamino)-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.13315 Da
Monoisotopic Mass: 0.1
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]+	268.140426	160.5
[M+Na]+	290.122368	173.7
[M-H]-	266.125874	160.5
[M+NH4]+	285.166973	174.8
[M+K]+	306.096308	169.2
[M+H-H2O]+	250.130410	152.6
[M+HCOO]-	312.131351	181.3
[M+CH3COO]-	326.147001	200.2
[M+Na-2H]-	288.107816	164.5
[M]+	267.13260142	166.7
[M]-	267.13369858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.