Tyh4azs34k (C26H24FN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CNC(=O)C4=C5C=C(OC5=CC=C4)O

InChI

InChI=1S/C26H24FN3O4S/c1-15-29-23(24(35-15)16-8-10-17(27)11-9-16)26(33)30-12-3-2-5-18(30)14-28-25(32)19-6-4-7-21-20(19)13-22(31)34-21/h4,6-11,13,18,31H,2-3,5,12,14H2,1H3,(H,28,32)/t18-/m0/s1

InChIKey

HXLKJUZPBMMLQH-SFHVURJKSA-N

Compound name

N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-hydroxy-1-benzofuran-4-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	215.5
[M+Na]+	516.136378	222.4
[M-H]-	492.139884	225.7
[M+NH4]+	511.180983	222.6
[M+K]+	532.110318	217.2
[M+H-H2O]+	476.144420	206.5
[M+HCOO]-	538.145361	226.5
[M+CH3COO]-	552.161011	223.1
[M+Na-2H]-	514.121826	209.9
[M]+	493.14661142	217.6
[M]-	493.14770858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.154436

215.5

[M+Na]+

516.136378

222.4

[M-H]-

492.139884

225.7

[M+NH4]+

511.180983

222.6

[M+K]+

532.110318

217.2

[M+H-H2O]+

476.144420

206.5

[M+HCOO]-

538.145361

226.5

[M+CH3COO]-

552.161011

223.1

[M+Na-2H]-

514.121826

209.9

[M]+

493.14661142

217.6

[M]-

493.14770858

217.6

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

Tyh4azs34k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe