CID 3046586

62402-11-3

Structural Information

Molecular Formula
C17H19N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C17H19N5O4/c1-20-15-14(16(25)21(2)17(20)26)22(10-19-15)8-7-18-9-13(24)11-3-5-12(23)6-4-11/h3-6,10,18,23H,7-9H2,1-2H3
InChIKey
NKVPGMFFZODHFI-UHFFFAOYSA-N
Compound name
7-[2-[[2-(4-hydroxyphenyl)-2-oxoethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.1437 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.15098 183.3
[M+Na]+ 380.13292 194.6
[M-H]- 356.13642 186.3
[M+NH4]+ 375.17752 193.0
[M+K]+ 396.10686 188.9
[M+H-H2O]+ 340.14096 173.4
[M+HCOO]- 402.14190 202.8
[M+CH3COO]- 416.15755 216.5
[M+Na-2H]- 378.11837 185.7
[M]+ 357.14315 189.1
[M]- 357.14425 189.1
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.