CID 3877450

8-(sec-butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H23N5O3
SMILES
CCC(C)NC1=NC2=C(N1CCOC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H23N5O3/c1-4-12(2)19-17-20-15-14(16(24)21-18(25)22(15)3)23(17)10-11-26-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20)(H,21,24,25)
InChIKey
AUXOPXDJSQZIPE-UHFFFAOYSA-N
Compound name
8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

357.18008 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.187356 185.4
[M+Na]+ 380.169298 195.4
[M-H]- 356.172804 187.8
[M+NH4]+ 375.213903 195.0
[M+K]+ 396.143238 189.3
[M+H-H2O]+ 340.177340 175.1
[M+HCOO]- 402.178281 204.2
[M+CH3COO]- 416.193931 216.5
[M+Na-2H]- 378.154746 188.0
[M]+ 357.17953142 190.4
[M]- 357.18062858 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.