PubChemLite - 4-(benzyl-methanesulfonyl-amino)-2-(4-fluoro-phenyl)-5-isopropoxy-benzofuran-3-carboxylic acid methylamide (C27H27FN2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C2=C(C=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)N(CC4=CC=CC=C4)S(=O)(=O)C

InChI

InChI=1S/C27H27FN2O5S/c1-17(2)34-22-15-14-21-23(25(22)30(36(4,32)33)16-18-8-6-5-7-9-18)24(27(31)29-3)26(35-21)19-10-12-20(28)13-11-19/h5-15,17H,16H2,1-4H3,(H,29,31)

InChIKey

OCASFNYKRHHLSZ-UHFFFAOYSA-N

Compound name

4-[benzyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-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]+	511.16976	223.9
[M+Na]+	533.15170	230.6
[M-H]-	509.15520	235.7
[M+NH4]+	528.19630	231.9
[M+K]+	549.12564	228.1
[M+H-H2O]+	493.15974	214.0
[M+HCOO]-	555.16068	240.3
[M+CH3COO]-	569.17633	249.1
[M+Na-2H]-	531.13715	223.7
[M]+	510.16193	232.6
[M]-	510.16303	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16976

223.9

[M+Na]+

533.15170

230.6

[M-H]-

509.15520

235.7

[M+NH4]+

528.19630

231.9

[M+K]+

549.12564

228.1

[M+H-H2O]+

493.15974

214.0

[M+HCOO]-

555.16068

240.3

[M+CH3COO]-

569.17633

249.1

[M+Na-2H]-

531.13715

223.7

[M]+

510.16193

232.6

[M]-

510.16303

232.6

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

4-(benzyl-methanesulfonyl-amino)-2-(4-fluoro-phenyl)-5-isopropoxy-benzofuran-3-carboxylic acid methylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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