PubChemLite - Schembl2838702 (C25H29FN2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(C4CCCC4)S(=O)(=O)C

InChI

InChI=1S/C25H29FN2O5S/c1-15(2)32-22-13-19-21(14-20(22)28(34(4,30)31)18-7-5-6-8-18)33-24(23(19)25(29)27-3)16-9-11-17(26)12-10-16/h9-15,18H,5-8H2,1-4H3,(H,27,29)

InChIKey

IFOUCMQBKKUYAJ-UHFFFAOYSA-N

Compound name

6-[cyclopentyl(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]+	489.18541	216.8
[M+Na]+	511.16735	222.5
[M-H]-	487.17085	228.8
[M+NH4]+	506.21195	227.9
[M+K]+	527.14129	221.0
[M+H-H2O]+	471.17539	209.6
[M+HCOO]-	533.17633	232.2
[M+CH3COO]-	547.19198	243.9
[M+Na-2H]-	509.15280	213.8
[M]+	488.17758	223.5
[M]-	488.17868	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.18541

216.8

[M+Na]+

511.16735

222.5

[M-H]-

487.17085

228.8

[M+NH4]+

506.21195

227.9

[M+K]+

527.14129

221.0

[M+H-H2O]+

471.17539

209.6

[M+HCOO]-

533.17633

232.2

[M+CH3COO]-

547.19198

243.9

[M+Na-2H]-

509.15280

213.8

[M]+

488.17758

223.5

[M]-

488.17868

223.5

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

Schembl2838702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe