CID 5779990

374616-00-9

Structural Information

Molecular Formula
C22H22N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C\C3=CC=C(C=C3)OC)CC4=CC=CC=C4
InChI
InChI=1S/C22H22N6O3/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-7-5-4-6-8-16)21(24-19)25-23-13-15-9-11-17(31-3)12-10-15/h4-13H,14H2,1-3H3,(H,24,25)/b23-13-
InChIKey
CDWNIZAKPKFQGO-QRVIBDJDSA-N
Compound name
7-benzyl-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.17532 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18260 202.6
[M+Na]+ 441.16454 214.1
[M-H]- 417.16804 211.2
[M+NH4]+ 436.20914 210.5
[M+K]+ 457.13848 207.1
[M+H-H2O]+ 401.17258 190.0
[M+HCOO]- 463.17352 226.0
[M+CH3COO]- 477.18917 212.6
[M+Na-2H]- 439.14999 206.3
[M]+ 418.17477 209.6
[M]- 418.17587 209.6
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.