CID 70684938

1381786-85-1

Structural Information

Molecular Formula
C22H27ClN6
SMILES
CC1=CC(=NC(=N1)N2CCCCC2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
InChI
InChI=1S/C22H27ClN6/c1-16-14-21(28-22(27-16)29-12-3-2-4-13-29)26-10-5-9-24-19-8-11-25-20-15-17(23)6-7-18(19)20/h6-8,11,14-15H,2-5,9-10,12-13H2,1H3,(H,24,25)(H,26,27,28)
InChIKey
OIYQFDLLDHDDKO-UHFFFAOYSA-N
Compound name
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

410.19858 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20586 200.0
[M+Na]+ 433.18780 205.2
[M-H]- 409.19130 203.3
[M+NH4]+ 428.23240 205.6
[M+K]+ 449.16174 196.1
[M+H-H2O]+ 393.19584 186.3
[M+HCOO]- 455.19678 209.9
[M+CH3COO]- 469.21243 206.0
[M+Na-2H]- 431.17325 204.3
[M]+ 410.19803 197.8
[M]- 410.19913 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe