CID 3046587

62402-12-4

Structural Information

Molecular Formula

C₁₈H₂₁N₅O₅

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(=O)C3=CC(=C(C=C3)O)O

InChI

InChI=1S/C18H21N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)7-3-6-19-9-14(26)11-4-5-12(24)13(25)8-11/h4-5,8,10,19,24-25H,3,6-7,9H2,1-2H3

InChIKey

SGFBKNIBLBAVQW-UHFFFAOYSA-N

Compound name

7-[3-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 387.15427 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]+	388.161546	190.9
[M+Na]+	410.143488	201.8
[M-H]-	386.146994	192.9
[M+NH4]+	405.188093	198.8
[M+K]+	426.117428	196.0
[M+H-H2O]+	370.151530	181.3
[M+HCOO]-	432.152471	208.6
[M+CH3COO]-	446.168121	221.0
[M+Na-2H]-	408.128936	191.9
[M]+	387.15372142	197.0
[M]-	387.15481858	197.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.