PubChemLite - Schembl2840408 (C24H27FN2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)COC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(C)S(=O)(=O)C

InChI

InChI=1S/C24H27FN2O7S/c1-24(2,3)34-20(28)13-32-19-11-16-18(12-17(19)27(5)35(6,30)31)33-22(21(16)23(29)26-4)14-7-9-15(25)10-8-14/h7-12H,13H2,1-6H3,(H,26,29)

InChIKey

CZDFELMTXBJSJT-UHFFFAOYSA-N

Compound name

tert-butyl 2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]oxy]acetate

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]+	507.15958	219.3
[M+Na]+	529.14152	225.8
[M-H]-	505.14502	228.2
[M+NH4]+	524.18612	227.9
[M+K]+	545.11546	225.8
[M+H-H2O]+	489.14956	211.0
[M+HCOO]-	551.15050	234.3
[M+CH3COO]-	565.16615	247.3
[M+Na-2H]-	527.12697	220.8
[M]+	506.15175	230.9
[M]-	506.15285	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.15958

219.3

[M+Na]+

529.14152

225.8

[M-H]-

505.14502

228.2

[M+NH4]+

524.18612

227.9

[M+K]+

545.11546

225.8

[M+H-H2O]+

489.14956

211.0

[M+HCOO]-

551.15050

234.3

[M+CH3COO]-

565.16615

247.3

[M+Na-2H]-

527.12697

220.8

[M]+

506.15175

230.9

[M]-

506.15285

230.9

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

Schembl2840408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe