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]+ 382.223736 196.7
[M+Na]+ 404.205678 206.7
[M-H]- 380.209184 203.0
[M+NH4]+ 399.250283 204.5
[M+K]+ 420.179618 203.6
[M+H-H2O]+ 364.213720 183.6
[M+HCOO]- 426.214661 211.0
[M+CH3COO]- 440.230311 205.3
[M+Na-2H]- 402.191126 195.3
[M]+ 381.21591142 195.7
[M]- 381.21700858 195.7
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.