CID 4662366

476483-18-8

Structural Information

Molecular Formula
C28H28BrN3O4S
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C=C(C=C3)OC)OC)C(=O)NC4=NC5=C(S4)C=CC(=C5)Br
InChI
InChI=1S/C28H28BrN3O4S/c1-14-23(26(34)32-27-31-18-10-15(29)6-9-22(18)37-27)24(17-8-7-16(35-4)11-21(17)36-5)25-19(30-14)12-28(2,3)13-20(25)33/h6-11,24,30H,12-13H2,1-5H3,(H,31,32,34)
InChIKey
ATXXQWIVFRLJFQ-UHFFFAOYSA-N
Compound name
N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-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

581.0984 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.10568 221.9
[M+Na]+ 604.08762 232.6
[M-H]- 580.09112 232.0
[M+NH4]+ 599.13222 232.6
[M+K]+ 620.06156 220.0
[M+H-H2O]+ 564.09566 219.7
[M+HCOO]- 626.09660 230.2
[M+CH3COO]- 640.11225 230.9
[M+Na-2H]- 602.07307 221.6
[M]+ 581.09785 245.3
[M]- 581.09895 245.3
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.