PubChemLite - Schembl2839102 (C27H28FN3O7S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CSC(=N1)CN(C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OC(C)C)S(=O)(=O)C

InChI

InChI=1S/C27H28FN3O7S2/c1-6-36-27(33)19-14-39-23(30-19)13-31(40(5,34)35)20-12-21-18(11-22(20)37-15(2)3)24(26(32)29-4)25(38-21)16-7-9-17(28)10-8-16/h7-12,14-15H,6,13H2,1-5H3,(H,29,32)

InChIKey

MLPLJTWQRZWCQV-UHFFFAOYSA-N

Compound name

ethyl 2-[[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-1,3-thiazole-4-carboxylate

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]+	590.14253	239.6
[M+Na]+	612.12447	245.6
[M-H]-	588.12797	250.4
[M+NH4]+	607.16907	245.3
[M+K]+	628.09841	244.1
[M+H-H2O]+	572.13251	232.2
[M+HCOO]-	634.13345	250.1
[M+CH3COO]-	648.14910	259.5
[M+Na-2H]-	610.10992	237.2
[M]+	589.13470	252.6
[M]-	589.13580	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.14253

239.6

[M+Na]+

612.12447

245.6

[M-H]-

588.12797

250.4

[M+NH4]+

607.16907

245.3

[M+K]+

628.09841

244.1

[M+H-H2O]+

572.13251

232.2

[M+HCOO]-

634.13345

250.1

[M+CH3COO]-

648.14910

259.5

[M+Na-2H]-

610.10992

237.2

[M]+

589.13470

252.6

[M]-

589.13580

252.6

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

Schembl2839102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe