CID 3066598

110622-79-2

Structural Information

Molecular Formula
C22H23ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC(C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C22H23ClN6O2/c1-27-20-19(21(30)28(2)22(27)31)29(14-26-20)13-3-10-25-18(16-8-11-24-12-9-16)15-4-6-17(23)7-5-15/h4-9,11-12,14,18,25H,3,10,13H2,1-2H3
InChIKey
IRQJZABDMKDTJY-UHFFFAOYSA-N
Compound name
7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1571 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16438 205.8
[M+Na]+ 461.14632 217.1
[M-H]- 437.14982 211.0
[M+NH4]+ 456.19092 211.8
[M+K]+ 477.12026 208.1
[M+H-H2O]+ 421.15436 193.1
[M+HCOO]- 483.15530 219.3
[M+CH3COO]- 497.17095 214.2
[M+Na-2H]- 459.13177 207.5
[M]+ 438.15655 212.7
[M]- 438.15765 212.7
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.