CID 3057599

74051-78-8

Structural Information

Molecular Formula

C₁₉H₂₅N₅O₄

SMILES

CC(CC1=CC(=C(C=C1)O)O)NCCCN2C=NC3=C2C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C19H25N5O4/c1-12(9-13-5-6-14(25)15(26)10-13)20-7-4-8-24-11-21-17-16(24)18(27)23(3)19(28)22(17)2/h5-6,10-12,20,25-26H,4,7-9H2,1-3H3

InChIKey

LAFLZDCWCYTSOV-UHFFFAOYSA-N

Compound name

7-[3-[1-(3,4-dihydroxyphenyl)propan-2-ylamino]propyl]-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: 1.1
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]+	388.197916	194.1
[M+Na]+	410.179858	204.6
[M-H]-	386.183364	195.8
[M+NH4]+	405.224463	202.2
[M+K]+	426.153798	198.4
[M+H-H2O]+	370.187900	184.4
[M+HCOO]-	432.188841	211.1
[M+CH3COO]-	446.204491	222.2
[M+Na-2H]-	408.165306	194.4
[M]+	387.19009142	199.9
[M]-	387.19118858	199.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.