CID 3055688

72754-73-5

Structural Information

Molecular Formula
C23H24ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H24ClN5O2/c1-26(19(16-7-5-4-6-8-16)17-9-11-18(24)12-10-17)13-14-29-15-25-21-20(29)22(30)28(3)23(31)27(21)2/h4-12,15,19H,13-14H2,1-3H3
InChIKey
PCJOJGMDCURMDF-UHFFFAOYSA-N
Compound name
7-[2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.16187 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16915 205.8
[M+Na]+ 460.15109 216.8
[M-H]- 436.15459 213.6
[M+NH4]+ 455.19569 213.8
[M+K]+ 476.12503 209.3
[M+H-H2O]+ 420.15913 193.5
[M+HCOO]- 482.16007 220.9
[M+CH3COO]- 496.17572 215.1
[M+Na-2H]- 458.13654 206.3
[M]+ 437.16132 213.9
[M]- 437.16242 213.9
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.