CID 4167332

476483-19-9

Structural Information

Molecular Formula
C27H26BrN3O3S
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)OC)C(=O)NC4=NC5=C(S4)C=CC(=C5)Br
InChI
InChI=1S/C27H26BrN3O3S/c1-14-22(25(33)31-26-30-18-11-16(28)7-10-21(18)35-26)23(15-5-8-17(34-4)9-6-15)24-19(29-14)12-27(2,3)13-20(24)32/h5-11,23,29H,12-13H2,1-4H3,(H,30,31,33)
InChIKey
UQPUUONRDXLXHV-UHFFFAOYSA-N
Compound name
N-(5-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.0878 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.09508 214.2
[M+Na]+ 574.07702 218.8
[M+NH4]+ 569.12162 218.8
[M+K]+ 590.05096 215.3
[M-H]- 550.08052 218.0
[M+Na-2H]- 572.06247 218.0
[M]+ 551.08725 215.4
[M]- 551.08835 215.4
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.