CID 3055690

72754-75-7

Structural Information

Molecular Formula
C24H26ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN(C)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H26ClN5O2/c1-27(20(17-8-5-4-6-9-17)18-10-12-19(25)13-11-18)14-7-15-30-16-26-22-21(30)23(31)29(3)24(32)28(22)2/h4-6,8-13,16,20H,7,14-15H2,1-3H3
InChIKey
DQOGQHJLESVATI-UHFFFAOYSA-N
Compound name
7-[3-[[(4-chlorophenyl)-phenylmethyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1775 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.18478 210.2
[M+Na]+ 474.16672 220.7
[M-H]- 450.17022 217.8
[M+NH4]+ 469.21132 217.6
[M+K]+ 490.14066 213.0
[M+H-H2O]+ 434.17476 197.6
[M+HCOO]- 496.17570 225.0
[M+CH3COO]- 510.19135 219.1
[M+Na-2H]- 472.15217 210.2
[M]+ 451.17695 218.6
[M]- 451.17805 218.6
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.