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]+ 384.239396 196.0
[M+Na]+ 406.221338 205.3
[M-H]- 382.224844 199.0
[M+NH4]+ 401.265943 205.3
[M+K]+ 422.195278 198.6
[M+H-H2O]+ 366.229380 184.8
[M+HCOO]- 428.230321 215.1
[M+CH3COO]- 442.245971 225.2
[M+Na-2H]- 404.206786 197.2
[M]+ 383.23157142 202.3
[M]- 383.23266858 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.