CID 1423096

8-{[2-(dimethylamino)ethyl]amino}-3-methyl-7-(4-nitrobenzyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H21N7O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCN(C)C)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H21N7O4/c1-21(2)9-8-18-16-19-14-13(15(25)20-17(26)22(14)3)23(16)10-11-4-6-12(7-5-11)24(27)28/h4-7H,8-10H2,1-3H3,(H,18,19)(H,20,25,26)
InChIKey
ANPPPPYNAUALDW-UHFFFAOYSA-N
Compound name
8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1655 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17278 186.0
[M+Na]+ 410.15472 198.8
[M+NH4]+ 405.19932 189.5
[M+K]+ 426.12866 198.6
[M-H]- 386.15822 188.8
[M+Na-2H]- 408.14017 190.9
[M]+ 387.16495 188.1
[M]- 387.16605 188.1
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.