CID 204431

16289-61-5

Structural Information

Molecular Formula
C17H19N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(=O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C17H19N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,18,23-24H,5-6,8H2,1-2H3
InChIKey
MJONUHGXWMUDTE-UHFFFAOYSA-N
Compound name
7-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1386 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14588 186.6
[M+Na]+ 396.12782 198.0
[M-H]- 372.13132 188.7
[M+NH4]+ 391.17242 195.1
[M+K]+ 412.10176 192.4
[M+H-H2O]+ 356.13586 177.2
[M+HCOO]- 418.13680 204.7
[M+CH3COO]- 432.15245 218.1
[M+Na-2H]- 394.11327 188.1
[M]+ 373.13805 192.4
[M]- 373.13915 192.4
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.