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]+ 439.164376 205.8
[M+Na]+ 461.146318 217.1
[M-H]- 437.149824 211.0
[M+NH4]+ 456.190923 211.8
[M+K]+ 477.120258 208.1
[M+H-H2O]+ 421.154360 193.1
[M+HCOO]- 483.155301 219.3
[M+CH3COO]- 497.170951 214.2
[M+Na-2H]- 459.131766 207.5
[M]+ 438.15655142 212.7
[M]- 438.15764858 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.