CID 71991

Tebuquine

Structural Information

Molecular Formula
C26H25Cl2N3O
SMILES
CC(C)(C)NCC1=C(C(=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C26H25Cl2N3O/c1-26(2,3)30-15-17-12-20(14-22(25(17)32)16-4-6-18(27)7-5-16)31-23-10-11-29-24-13-19(28)8-9-21(23)24/h4-14,30,32H,15H2,1-3H3,(H,29,31)
InChIKey
BCHMRNALCJISMZ-UHFFFAOYSA-N
Compound name
2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-[(7-chloroquinolin-4-yl)amino]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

408
Patents

465.13748 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.144756 214.4
[M+Na]+ 488.126698 223.0
[M-H]- 464.130204 221.5
[M+NH4]+ 483.171303 222.9
[M+K]+ 504.100638 213.7
[M+H-H2O]+ 448.134740 204.7
[M+HCOO]- 510.135681 223.6
[M+CH3COO]- 524.151331 222.0
[M+Na-2H]- 486.112146 217.3
[M]+ 465.13693142 218.3
[M]- 465.13802858 218.3
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