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 191.8
[M+Na]+ 390.19006 200.1
[M-H]- 366.19356 196.3
[M+NH4]+ 385.23466 198.9
[M+K]+ 406.16400 196.4
[M+H-H2O]+ 350.19810 178.7
[M+HCOO]- 412.19904 205.1
[M+CH3COO]- 426.21469 199.6
[M+Na-2H]- 388.17551 192.0
[M]+ 367.20029 188.1
[M]- 367.20139 188.1
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.