CID 1423096

476481-24-0

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]+ 388.172776 187.5
[M+Na]+ 410.154718 195.7
[M-H]- 386.158224 191.9
[M+NH4]+ 405.199323 195.2
[M+K]+ 426.128658 186.7
[M+H-H2O]+ 370.162760 181.3
[M+HCOO]- 432.163701 209.7
[M+CH3COO]- 446.179351 221.0
[M+Na-2H]- 408.140166 194.3
[M]+ 387.16495142 190.2
[M]- 387.16604858 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.