CID 172879927

2-oxo-heptanone-epsilon-gua

Structural Information

Molecular Formula

C₁₄H₁₇N₅O₃

SMILES

CCCCCC(=O)CC1=CN=C2N1C(=O)C3=C(N2)NC(=O)N3

InChI

InChI=1S/C14H17N5O3/c1-2-3-4-5-9(20)6-8-7-15-13-17-11-10(12(21)19(8)13)16-14(22)18-11/h7H,2-6H2,1H3,(H,15,17)(H2,16,18,22)

InChIKey

FZHSGOXVFKIUDX-UHFFFAOYSA-N

Compound name

7-(2-oxoheptyl)-3,4-dihydro-1H-imidazo[1,2-a]purine-2,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.13315 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]+	304.140426	170.4
[M+Na]+	326.122368	182.4
[M-H]-	302.125874	167.5
[M+NH4]+	321.166973	182.8
[M+K]+	342.096308	175.3
[M+H-H2O]+	286.130410	162.5
[M+HCOO]-	348.131351	186.2
[M+CH3COO]-	362.147001	180.3
[M+Na-2H]-	324.107816	172.5
[M]+	303.13260142	174.2
[M]-	303.13369858	174.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.