CID 3047747

Midaxifylline

Structural Information

Molecular Formula

C₁₆H₂₅N₅O₂

SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3(CCCC3)N

InChI

InChI=1S/C16H25N5O2/c1-3-9-20-12-11(13(22)21(10-4-2)15(20)23)18-14(19-12)16(17)7-5-6-8-16/h3-10,17H2,1-2H3,(H,18,19)

InChIKey

UFOBUCDTKQDDTN-UHFFFAOYSA-N

Compound name

8-(1-aminocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 205
Patents: 319.20084 Da
Monoisotopic Mass: 2.3
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]+	320.208116	174.8
[M+Na]+	342.190058	185.2
[M-H]-	318.193564	176.9
[M+NH4]+	337.234663	189.9
[M+K]+	358.163998	179.3
[M+H-H2O]+	302.198100	166.3
[M+HCOO]-	364.199041	192.9
[M+CH3COO]-	378.214691	207.2
[M+Na-2H]-	340.175506	175.0
[M]+	319.20029142	176.0
[M]-	319.20138858	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe