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 187.5
[M+Na]+ 410.15472 195.7
[M-H]- 386.15822 191.9
[M+NH4]+ 405.19932 195.2
[M+K]+ 426.12866 186.7
[M+H-H2O]+ 370.16276 181.3
[M+HCOO]- 432.16370 209.7
[M+CH3COO]- 446.17935 221.0
[M+Na-2H]- 408.14017 194.3
[M]+ 387.16495 190.2
[M]- 387.16605 190.2
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.