CID 3055679

Brn 1177947

Structural Information

Molecular Formula
C22H21N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN=C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H21N5O2/c1-25-20-19(21(28)26(2)22(25)29)27(15-24-20)14-13-23-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKey
MPRPREXXPCTYKI-UHFFFAOYSA-N
Compound name
7-[2-(benzhydrylideneamino)ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.16953 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.176806 194.9
[M+Na]+ 410.158748 205.6
[M-H]- 386.162254 202.8
[M+NH4]+ 405.203353 203.9
[M+K]+ 426.132688 198.2
[M+H-H2O]+ 370.166790 182.4
[M+HCOO]- 432.167731 216.3
[M+CH3COO]- 446.183381 205.0
[M+Na-2H]- 408.144196 198.1
[M]+ 387.16898142 199.8
[M]- 387.17007858 199.8
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.