PubChemLite - Schembl13806897 (C33H39FN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H39FN4O6/c34-24-15-16-26(30(17-24)44-21-23-11-5-2-6-12-23)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

NQHWHHJFKHYQIJ-SVEHJYQDSA-N

Compound name

5-[[2-(cyclohexylmethoxy)-4-fluorophenyl]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]+	607.29262	238.2
[M+Na]+	629.27456	234.3
[M-H]-	605.27806	245.9
[M+NH4]+	624.31916	235.7
[M+K]+	645.24850	230.1
[M+H-H2O]+	589.28260	223.8
[M+HCOO]-	651.28354	247.2
[M+CH3COO]-	665.29919	262.2
[M+Na-2H]-	627.26001	230.5
[M]+	606.28479	231.3
[M]-	606.28589	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.29262

238.2

[M+Na]+

629.27456

234.3

[M-H]-

605.27806

245.9

[M+NH4]+

624.31916

235.7

[M+K]+

645.24850

230.1

[M+H-H2O]+

589.28260

223.8

[M+HCOO]-

651.28354

247.2

[M+CH3COO]-

665.29919

262.2

[M+Na-2H]-

627.26001

230.5

[M]+

606.28479

231.3

[M]-

606.28589

231.3

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

Schembl13806897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe