PubChemLite - Schembl14078387 (C33H39ClN4O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)COC2=C(C=C(C=C2)Cl)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C33H39ClN4O6/c34-24-15-16-30(44-21-23-11-5-2-6-12-23)26(17-24)36-32(40)28-18-27(33(41)42)37-38(28)19-31(39)35-25-13-7-8-14-29(25)43-20-22-9-3-1-4-10-22/h1,3-4,9-10,15-18,23,25,29H,2,5-8,11-14,19-21H2,(H,35,39)(H,36,40)(H,41,42)/t25-,29-/m0/s1

InChIKey

OJYGEVCZDDOIES-SVEHJYQDSA-N

Compound name

5-[[5-chloro-2-(cyclohexylmethoxy)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]+	623.26308	241.5
[M+Na]+	645.24502	238.4
[M-H]-	621.24852	250.6
[M+NH4]+	640.28962	239.5
[M+K]+	661.21896	233.6
[M+H-H2O]+	605.25306	228.5
[M+HCOO]-	667.25400	247.2
[M+CH3COO]-	681.26965	262.7
[M+Na-2H]-	643.23047	234.1
[M]+	622.25525	238.4
[M]-	622.25635	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.26308

241.5

[M+Na]+

645.24502

238.4

[M-H]-

621.24852

250.6

[M+NH4]+

640.28962

239.5

[M+K]+

661.21896

233.6

[M+H-H2O]+

605.25306

228.5

[M+HCOO]-

667.25400

247.2

[M+CH3COO]-

681.26965

262.7

[M+Na-2H]-

643.23047

234.1

[M]+

622.25525

238.4

[M]-

622.25635

238.4

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

Schembl14078387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe