CID 3046573

62401-70-1

Structural Information

Molecular Formula
C20H27N5O4
SMILES
CC(CC1=CC(=C(C=C1)O)O)NCCCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C20H27N5O4/c1-13(10-14-6-7-15(26)16(27)11-14)21-8-4-5-9-25-12-22-18-17(25)19(28)24(3)20(29)23(18)2/h6-7,11-13,21,26-27H,4-5,8-10H2,1-3H3
InChIKey
QWRIAOHTPJETEM-UHFFFAOYSA-N
Compound name
7-[4-[1-(3,4-dihydroxyphenyl)propan-2-ylamino]butyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.2063 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21358 198.7
[M+Na]+ 424.19552 211.1
[M+NH4]+ 419.24012 201.6
[M+K]+ 440.16946 207.9
[M-H]- 400.19902 198.8
[M+Na-2H]- 422.18097 201.5
[M]+ 401.20575 200.1
[M]- 401.20685 200.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.