380899-24-1 (C26H24FN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CNC(=O)C4=C5C=COC5=CC=C4

InChI

InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1

InChIKey

ZJXIUGNEAIHSBI-IBGZPJMESA-N

Compound name

N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-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]+	478.15953	213.1
[M+Na]+	500.14147	220.1
[M-H]-	476.14497	224.3
[M+NH4]+	495.18607	221.5
[M+K]+	516.11541	214.8
[M+H-H2O]+	460.14951	203.6
[M+HCOO]-	522.15045	225.5
[M+CH3COO]-	536.16610	221.2
[M+Na-2H]-	498.12692	208.0
[M]+	477.15170	215.1
[M]-	477.15280	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15953

213.1

[M+Na]+

500.14147

220.1

[M-H]-

476.14497

224.3

[M+NH4]+

495.18607

221.5

[M+K]+

516.11541

214.8

[M+H-H2O]+

460.14951

203.6

[M+HCOO]-

522.15045

225.5

[M+CH3COO]-

536.16610

221.2

[M+Na-2H]-

498.12692

208.0

[M]+

477.15170

215.1

[M]-

477.15280

215.1

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

380899-24-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe