PubChemLite - Schembl14078576 (C34H44N4O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CS(=O)(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5

InChI

InChI=1S/C34H44N4O7S/c1-2-43-34(40)29-21-30(33(39)35-27-17-9-11-19-31(27)44-22-25-13-5-3-6-14-25)38(36-29)24-46(41,42)37-28-18-10-12-20-32(28)45-23-26-15-7-4-8-16-26/h3-8,13-16,21,27-28,31-32,37H,2,9-12,17-20,22-24H2,1H3,(H,35,39)/t27-,28-,31-,32-/m0/s1

InChIKey

ITGQSMPSPIFTJM-KOUWNTBJSA-N

Compound name

ethyl 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylate

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]+	653.30038	246.3
[M+Na]+	675.28232	242.1
[M-H]-	651.28582	255.9
[M+NH4]+	670.32692	243.2
[M+K]+	691.25626	238.7
[M+H-H2O]+	635.29036	233.9
[M+HCOO]-	697.29130	253.0
[M+CH3COO]-	711.30695	267.3
[M+Na-2H]-	673.26777	242.6
[M]+	652.29255	245.1
[M]-	652.29365	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.30038

246.3

[M+Na]+

675.28232

242.1

[M-H]-

651.28582

255.9

[M+NH4]+

670.32692

243.2

[M+K]+

691.25626

238.7

[M+H-H2O]+

635.29036

233.9

[M+HCOO]-

697.29130

253.0

[M+CH3COO]-

711.30695

267.3

[M+Na-2H]-

673.26777

242.6

[M]+

652.29255

245.1

[M]-

652.29365

245.1

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

Schembl14078576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe