PubChemLite - Schembl14078391 (C32H34N4O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OCC2=CSC=C2)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C32H34N4O6S/c1-21-11-12-29(42-19-23-13-14-43-20-23)25(15-21)34-31(38)27-16-26(32(39)40)35-36(27)17-30(37)33-24-9-5-6-10-28(24)41-18-22-7-3-2-4-8-22/h2-4,7-8,11-16,20,24,28H,5-6,9-10,17-19H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t24-,28-/m0/s1

InChIKey

YGONZFRVRXTPRU-CUBQBAPOSA-N

Compound name

5-[[5-methyl-2-(thiophen-3-ylmethoxy)phenyl]carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid

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]+	603.22718	237.4
[M+Na]+	625.20912	237.9
[M-H]-	601.21262	249.2
[M+NH4]+	620.25372	238.6
[M+K]+	641.18306	233.7
[M+H-H2O]+	585.21716	226.9
[M+HCOO]-	647.21810	250.1
[M+CH3COO]-	661.23375	257.6
[M+Na-2H]-	623.19457	231.2
[M]+	602.21935	240.4
[M]-	602.22045	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.22718

237.4

[M+Na]+

625.20912

237.9

[M-H]-

601.21262

249.2

[M+NH4]+

620.25372

238.6

[M+K]+

641.18306

233.7

[M+H-H2O]+

585.21716

226.9

[M+HCOO]-

647.21810

250.1

[M+CH3COO]-

661.23375

257.6

[M+Na-2H]-

623.19457

231.2

[M]+

602.21935

240.4

[M]-

602.22045

240.4

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

Schembl14078391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe