CID 981774

8-azepan-1-yl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C20H25N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCC4=CC=CC=C4
InChI
InChI=1S/C20H25N5O2/c1-23-17-16(18(26)22-20(23)27)25(14-11-15-9-5-4-6-10-15)19(21-17)24-12-7-2-3-8-13-24/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,22,26,27)
InChIKey
VCFVJUMODDBWFG-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.20084 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.20812 191.4
[M+Na]+ 390.19006 203.8
[M+NH4]+ 385.23466 195.9
[M+K]+ 406.16400 199.5
[M-H]- 366.19356 193.5
[M+Na-2H]- 388.17551 197.0
[M]+ 367.20029 193.6
[M]- 367.20139 193.6
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.