CID 4124447

477333-81-6

Structural Information

Molecular Formula
C21H29N5O2
SMILES
CCCCCCCN1C2=C(N=C1N(C)CC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C21H29N5O2/c1-4-5-6-7-11-14-26-17-18(25(3)21(28)23-19(17)27)22-20(26)24(2)15-16-12-9-8-10-13-16/h8-10,12-13H,4-7,11,14-15H2,1-3H3,(H,23,27,28)
InChIKey
QSRBQCYAGIPLEN-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-heptyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.23212 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.23940 196.0
[M+Na]+ 406.22134 205.3
[M-H]- 382.22484 199.0
[M+NH4]+ 401.26594 205.3
[M+K]+ 422.19528 198.6
[M+H-H2O]+ 366.22938 184.8
[M+HCOO]- 428.23032 215.1
[M+CH3COO]- 442.24597 225.2
[M+Na-2H]- 404.20679 197.2
[M]+ 383.23157 202.3
[M]- 383.23267 202.3
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.