CID 3046570

62401-66-5

Structural Information

Molecular Formula
C18H23N5O3
SMILES
CC(CC1=CC=C(C=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H23N5O3/c1-12(10-13-4-6-14(24)7-5-13)19-8-9-23-11-20-16-15(23)17(25)22(3)18(26)21(16)2/h4-7,11-12,19,24H,8-10H2,1-3H3
InChIKey
IUTSTDHDOQOTLF-UHFFFAOYSA-N
Compound name
7-[2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.18008 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18736 186.3
[M+Na]+ 380.16930 197.2
[M-H]- 356.17280 189.1
[M+NH4]+ 375.21390 196.2
[M+K]+ 396.14324 191.1
[M+H-H2O]+ 340.17734 176.4
[M+HCOO]- 402.17828 205.1
[M+CH3COO]- 416.19393 217.8
[M+Na-2H]- 378.15475 188.1
[M]+ 357.17953 191.8
[M]- 357.18063 191.8
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.