CID 3042358

Brn 0462138

Structural Information

Molecular Formula
C27H26ClN3O
SMILES
C1CCN(CC1)C(C2=CC=CC=C2)C3=C(C=CC(=C3)NC4=C5C=CC(=CC5=NC=C4)Cl)O
InChI
InChI=1S/C27H26ClN3O/c28-20-9-11-22-24(13-14-29-25(22)17-20)30-21-10-12-26(32)23(18-21)27(19-7-3-1-4-8-19)31-15-5-2-6-16-31/h1,3-4,7-14,17-18,27,32H,2,5-6,15-16H2,(H,29,30)
InChIKey
BUAOKQIZAYPKHT-UHFFFAOYSA-N
Compound name
4-[(7-chloroquinolin-4-yl)amino]-2-[phenyl(piperidin-1-yl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.17645 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18373 206.5
[M+Na]+ 466.16567 210.6
[M-H]- 442.16917 214.0
[M+NH4]+ 461.21027 212.3
[M+K]+ 482.13961 201.3
[M+H-H2O]+ 426.17371 193.5
[M+HCOO]- 488.17465 215.4
[M+CH3COO]- 502.19030 212.4
[M+Na-2H]- 464.15112 208.3
[M]+ 443.17590 202.3
[M]- 443.17700 202.3
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.