CID 56843218

Brn 5681187

Structural Information

Molecular Formula
C21H16N8O5
SMILES
CN1C(=C(N2C1=NC3=C2C(=O)NC(=O)N3C)C=NN=CC4=CC=C(O4)[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C21H16N8O5/c1-26-16(12-6-4-3-5-7-12)14(11-23-22-10-13-8-9-15(34-13)29(32)33)28-17-18(24-20(26)28)27(2)21(31)25-19(17)30/h3-11H,1-2H3,(H,25,30,31)
InChIKey
LTUXXSAYHDLJTE-UHFFFAOYSA-N
Compound name
4,6-dimethyl-8-[[(5-nitrofuran-2-yl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.12436 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.13164 205.4
[M+Na]+ 483.11358 216.1
[M-H]- 459.11708 217.0
[M+NH4]+ 478.15818 212.4
[M+K]+ 499.08752 207.2
[M+H-H2O]+ 443.12162 199.6
[M+HCOO]- 505.12256 230.1
[M+CH3COO]- 519.13821 233.1
[M+Na-2H]- 481.09903 210.7
[M]+ 460.12381 212.3
[M]- 460.12491 212.3
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.