PubChemLite - Schembl3544277 (C30H29FN2O8S)

Structural Information

Molecular Formula

SMILES

CCN(C1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)OCC4=C5C(=CC=C4)OC(OC5=O)(C)C)S(=O)(=O)C

InChI

InChI=1S/C30H29FN2O8S/c1-6-33(42(5,36)37)21-15-23-20(26(28(34)32-4)27(39-23)17-10-12-19(31)13-11-17)14-24(21)38-16-18-8-7-9-22-25(18)29(35)41-30(2,3)40-22/h7-15H,6,16H2,1-5H3,(H,32,34)

InChIKey

SQNSENBIENJQBA-UHFFFAOYSA-N

Compound name

5-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methoxy]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-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]+	597.17012	242.8
[M+Na]+	619.15206	250.6
[M-H]-	595.15556	256.4
[M+NH4]+	614.19666	247.5
[M+K]+	635.12600	252.1
[M+H-H2O]+	579.16010	233.5
[M+HCOO]-	641.16104	254.6
[M+CH3COO]-	655.17669	266.5
[M+Na-2H]-	617.13751	245.3
[M]+	596.16229	255.1
[M]-	596.16339	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.17012

242.8

[M+Na]+

619.15206

250.6

[M-H]-

595.15556

256.4

[M+NH4]+

614.19666

247.5

[M+K]+

635.12600

252.1

[M+H-H2O]+

579.16010

233.5

[M+HCOO]-

641.16104

254.6

[M+CH3COO]-

655.17669

266.5

[M+Na-2H]-

617.13751

245.3

[M]+

596.16229

255.1

[M]-

596.16339

255.1

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

Schembl3544277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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