PubChemLite - Chembl3542348 (C26H26FN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26FN3O4S/c1-16-29-23(24(35-16)17-8-10-18(27)11-9-17)26(34)30-13-3-2-5-19(30)15-28-25(33)21-6-4-7-22(32)20(21)12-14-31/h4,6-11,14,19,32H,2-3,5,12-13,15H2,1H3,(H,28,33)

InChIKey

CCMPYQFRMCWPRK-UHFFFAOYSA-N

Compound name

N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-hydroxy-2-(2-oxoethyl)benzamide

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]+	496.17008	218.7
[M+Na]+	518.15202	228.8
[M+NH4]+	513.19662	222.6
[M+K]+	534.12596	222.5
[M-H]-	494.15552	222.4
[M+Na-2H]-	516.13747	223.9
[M]+	495.16225	221.2
[M]-	495.16335	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.17008

218.7

[M+Na]+

518.15202

228.8

[M+NH4]+

513.19662

222.6

[M+K]+

534.12596

222.5

[M-H]-

494.15552

222.4

[M+Na-2H]-

516.13747

223.9

[M]+

495.16225

221.2

[M]-

495.16335

221.2

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

Chembl3542348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe