CID 49767139

1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-1-phenyl-2-(3-thienyl)butan-2-ol

Structural Information

Molecular Formula
C26H27BrN2O2S
SMILES
CN(C)CCC(C1=CSC=C1)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
InChI
InChI=1S/C26H27BrN2O2S/c1-29(2)13-12-26(30,20-11-14-32-17-20)24(18-7-5-4-6-8-18)22-16-19-15-21(27)9-10-23(19)28-25(22)31-3/h4-11,14-17,24,30H,12-13H2,1-3H3
InChIKey
OWVWIYIXGPUTJL-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-phenyl-2-thiophen-3-ylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

510.09766 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.10494 211.5
[M+Na]+ 533.08688 220.4
[M-H]- 509.09038 223.0
[M+NH4]+ 528.13148 223.6
[M+K]+ 549.06082 208.1
[M+H-H2O]+ 493.09492 209.3
[M+HCOO]- 555.09586 224.7
[M+CH3COO]- 569.11151 221.8
[M+Na-2H]- 531.07233 213.6
[M]+ 510.09711 235.6
[M]- 510.09821 235.6
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

patents stripe