CID 3046578

62401-89-2

Structural Information

Molecular Formula

C₁₉H₂₅N₅O₄

SMILES

CC(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)NCC(C3=CC=C(C=C3)O)O

InChI

InChI=1S/C19H25N5O4/c1-12(20-10-15(26)13-4-6-14(25)7-5-13)8-9-24-11-21-17-16(24)18(27)23(3)19(28)22(17)2/h4-7,11-12,15,20,25-26H,8-10H2,1-3H3

InChIKey

SYGFPBTXRCCAFS-UHFFFAOYSA-N

Compound name

7-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 387.19064 Da
Monoisotopic Mass: 0.3
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]+	388.197916	192.9
[M+Na]+	410.179858	202.2
[M-H]-	386.183364	194.4
[M+NH4]+	405.224463	200.7
[M+K]+	426.153798	196.6
[M+H-H2O]+	370.187900	183.2
[M+HCOO]-	432.188841	209.0
[M+CH3COO]-	446.204491	221.8
[M+Na-2H]-	408.165306	193.0
[M]+	387.19009142	197.7
[M]-	387.19118858	197.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.