CID 453432

6773-33-7

Structural Information

Molecular Formula
C36H41ClN6O2
SMILES
CC(CCCNCC1=C(C(=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)CN4CCCC4)O)NC5=C6C(=CC(=C5)OC)C=CC=N6
InChI
InChI=1S/C36H41ClN6O2/c1-24(41-34-21-30(45-2)19-25-8-6-13-40-35(25)34)7-5-12-38-22-26-17-29(18-27(36(26)44)23-43-15-3-4-16-43)42-32-11-14-39-33-20-28(37)9-10-31(32)33/h6,8-11,13-14,17-21,24,38,41,44H,3-5,7,12,15-16,22-23H2,1-2H3,(H,39,42)
InChIKey
PIGLFRVFCPVZGZ-UHFFFAOYSA-N
Compound name
4-[(7-chloroquinolin-4-yl)amino]-2-[[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]methyl]-6-(pyrrolidin-1-ylmethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

624.298 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30528 247.0
[M+Na]+ 647.28722 250.0
[M-H]- 623.29072 254.9
[M+NH4]+ 642.33182 246.8
[M+K]+ 663.26116 240.7
[M+H-H2O]+ 607.29526 232.7
[M+HCOO]- 669.29620 256.7
[M+CH3COO]- 683.31185 250.0
[M+Na-2H]- 645.27267 246.8
[M]+ 624.29745 250.1
[M]- 624.29855 250.1
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.