CID 56843926

Brn 5678967

Structural Information

Molecular Formula
C23H18N8O4
SMILES
CN1C(=C(N2C1=NC3=C2C(=O)NC(=O)N3C)C=NN=CC4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C23H18N8O4/c1-28-18(15-6-4-3-5-7-15)17(13-25-24-12-14-8-10-16(11-9-14)31(34)35)30-19-20(26-22(28)30)29(2)23(33)27-21(19)32/h3-13H,1-2H3,(H,27,32,33)
InChIKey
LEJLFYKABYHIAA-UHFFFAOYSA-N
Compound name
4,6-dimethyl-8-[[(4-nitrophenyl)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

470.1451 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.15238 210.6
[M+Na]+ 493.13432 220.9
[M-H]- 469.13782 220.4
[M+NH4]+ 488.17892 216.4
[M+K]+ 509.10826 209.2
[M+H-H2O]+ 453.14236 202.6
[M+HCOO]- 515.14330 234.4
[M+CH3COO]- 529.15895 236.3
[M+Na-2H]- 491.11977 217.4
[M]+ 470.14455 215.3
[M]- 470.14565 215.3
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.