PubChemLite - 476483-22-4 (C29H30BrN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=C(C=C3OC)OC)OC)C(=O)NC4=NC5=C(S4)C=CC(=C5)Br

InChI

InChI=1S/C29H30BrN3O5S/c1-14-24(27(35)33-28-32-17-9-15(30)7-8-23(17)39-28)25(26-18(31-14)12-29(2,3)13-19(26)34)16-10-21(37-5)22(38-6)11-20(16)36-4/h7-11,25,31H,12-13H2,1-6H3,(H,32,33,35)

InChIKey

GHHKHNBJQZMEPF-UHFFFAOYSA-N

Compound name

N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	612.11623	228.1
[M+Na]+	634.09817	238.3
[M-H]-	610.10167	238.0
[M+NH4]+	629.14277	237.5
[M+K]+	650.07211	226.6
[M+H-H2O]+	594.10621	225.6
[M+HCOO]-	656.10715	235.9
[M+CH3COO]-	670.12280	236.5
[M+Na-2H]-	632.08362	227.1
[M]+	611.10840	253.2
[M]-	611.10950	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.11623

228.1

[M+Na]+

634.09817

238.3

[M-H]-

610.10167

238.0

[M+NH4]+

629.14277

237.5

[M+K]+

650.07211

226.6

[M+H-H2O]+

594.10621

225.6

[M+HCOO]-

656.10715

235.9

[M+CH3COO]-

670.12280

236.5

[M+Na-2H]-

632.08362

227.1

[M]+

611.10840

253.2

[M]-

611.10950

253.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

476483-22-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe