Chembl3542347 (C26H24FN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCCC3CNC(=O)C4=C5C6C(O6)OC5=CC=C4

InChI

InChI=1S/C26H24FN3O4S/c1-14-29-21(23(35-14)15-8-10-16(27)11-9-15)25(32)30-12-3-2-5-17(30)13-28-24(31)18-6-4-7-19-20(18)22-26(33-19)34-22/h4,6-11,17,22,26H,2-3,5,12-13H2,1H3,(H,28,31)

InChIKey

DPVAHVQLBOHLGD-UHFFFAOYSA-N

Compound name

N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1a,6b-dihydrooxireno[2,3-b][1]benzofuran-6-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]+	494.154436	207.1
[M+Na]+	516.136378	215.4
[M-H]-	492.139884	219.0
[M+NH4]+	511.180983	210.3
[M+K]+	532.110318	211.1
[M+H-H2O]+	476.144420	200.0
[M+HCOO]-	538.145361	216.1
[M+CH3COO]-	552.161011	214.8
[M+Na-2H]-	514.121826	202.7
[M]+	493.14661142	212.4
[M]-	493.14770858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.154436

207.1

[M+Na]+

516.136378

215.4

[M-H]-

492.139884

219.0

[M+NH4]+

511.180983

210.3

[M+K]+

532.110318

211.1

[M+H-H2O]+

476.144420

200.0

[M+HCOO]-

538.145361

216.1

[M+CH3COO]-

552.161011

214.8

[M+Na-2H]-

514.121826

202.7

[M]+

493.14661142

212.4

[M]-

493.14770858

212.4

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

Chembl3542347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe