CID 5092666

477333-77-0

Structural Information

Molecular Formula
C21H27N5O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C21H27N5O2/c1-15-8-10-16(11-9-15)14-26-17-18(23(2)21(28)24(3)19(17)27)22-20(26)25-12-6-4-5-7-13-25/h8-11H,4-7,12-14H2,1-3H3
InChIKey
GWMSRCVMTDOXNG-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.21646 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22374 196.5
[M+Na]+ 404.20568 209.9
[M+NH4]+ 399.25028 201.2
[M+K]+ 420.17962 205.4
[M-H]- 380.20918 199.3
[M+Na-2H]- 402.19113 201.9
[M]+ 381.21591 199.2
[M]- 381.21701 199.2
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.