CID 3759321

2-{8-[(dibenzylamino)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl}acetamide

Structural Information

Molecular Formula
C24H26N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)CC(=O)N
InChI
InChI=1S/C24H26N6O3/c1-27-22-21(23(32)28(2)24(27)33)30(15-19(25)31)20(26-22)16-29(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H2,25,31)
InChIKey
GYUXDHAMGNJMAY-UHFFFAOYSA-N
Compound name
2-[8-[(dibenzylamino)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.20663 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.213906 209.4
[M+Na]+ 469.195848 218.3
[M-H]- 445.199354 217.1
[M+NH4]+ 464.240453 215.4
[M+K]+ 485.169788 211.9
[M+H-H2O]+ 429.203890 196.9
[M+HCOO]- 491.204831 229.7
[M+CH3COO]- 505.220481 240.7
[M+Na-2H]- 467.181296 210.2
[M]+ 446.20608142 214.7
[M]- 446.20717858 214.7
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.