PubChemLite - Schembl2836426 (C23H25FN2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C23H25FN2O5S/c1-14(2)30-19-12-17-18(13-20(19)32(28,29)26-10-4-5-11-26)31-22(21(17)23(27)25-3)15-6-8-16(24)9-7-15/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,27)

InChIKey

CRQBDPSFFAWJLS-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-6-pyrrolidin-1-ylsulfonyl-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]+	461.15410	208.3
[M+Na]+	483.13604	215.9
[M-H]-	459.13954	218.2
[M+NH4]+	478.18064	219.1
[M+K]+	499.10998	213.1
[M+H-H2O]+	443.14408	201.1
[M+HCOO]-	505.14502	221.8
[M+CH3COO]-	519.16067	232.5
[M+Na-2H]-	481.12149	205.7
[M]+	460.14627	214.3
[M]-	460.14737	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15410

208.3

[M+Na]+

483.13604

215.9

[M-H]-

459.13954

218.2

[M+NH4]+

478.18064

219.1

[M+K]+

499.10998

213.1

[M+H-H2O]+

443.14408

201.1

[M+HCOO]-

505.14502

221.8

[M+CH3COO]-

519.16067

232.5

[M+Na-2H]-

481.12149

205.7

[M]+

460.14627

214.3

[M]-

460.14737

214.3

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

Schembl2836426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe