PubChemLite - Bms-986141 (C27H23N5O5S2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC=C(C=C1)C2=NC(=CS2)COC3=CC(=CC4=C3C=C(O4)C5=CN6C(=N5)SC(=N6)OC)OC

InChI

InChI=1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3

InChIKey

KEEBLYWBELVGPQ-UHFFFAOYSA-N

Compound name

4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide

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]+	562.12138	228.2
[M+Na]+	584.10332	241.9
[M-H]-	560.10682	245.2
[M+NH4]+	579.14792	237.9
[M+K]+	600.07726	240.5
[M+H-H2O]+	544.11136	224.9
[M+HCOO]-	606.11230	244.7
[M+CH3COO]-	620.12795	239.2
[M+Na-2H]-	582.08877	223.4
[M]+	561.11355	247.2
[M]-	561.11465	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.12138

228.2

[M+Na]+

584.10332

241.9

[M-H]-

560.10682

245.2

[M+NH4]+

579.14792

237.9

[M+K]+

600.07726

240.5

[M+H-H2O]+

544.11136

224.9

[M+HCOO]-

606.11230

244.7

[M+CH3COO]-

620.12795

239.2

[M+Na-2H]-

582.08877

223.4

[M]+

561.11355

247.2

[M]-

561.11465

247.2

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

Bms-986141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe