PubChemLite - 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]+	494.15444	215.5
[M+Na]+	516.13638	222.4
[M-H]-	492.13988	225.7
[M+NH4]+	511.18098	222.6
[M+K]+	532.11032	217.2
[M+H-H2O]+	476.14442	206.5
[M+HCOO]-	538.14536	226.5
[M+CH3COO]-	552.16101	223.1
[M+Na-2H]-	514.12183	209.9
[M]+	493.14661	217.6
[M]-	493.14771	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.15444

215.5

[M+Na]+

516.13638

222.4

[M-H]-

492.13988

225.7

[M+NH4]+

511.18098

222.6

[M+K]+

532.11032

217.2

[M+H-H2O]+

476.14442

206.5

[M+HCOO]-

538.14536

226.5

[M+CH3COO]-

552.16101

223.1

[M+Na-2H]-

514.12183

209.9

[M]+

493.14661

217.6

[M]-

493.14771

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

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