PubChemLite - Schembl14078513 (C35H44N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4=C(C=CC(=C4)C)OCC5CCCC5

InChI

InChI=1S/C35H44N4O6/c1-3-43-35(42)29-20-30(34(41)37-27-15-9-10-16-31(27)44-22-25-11-5-4-6-12-25)39(38-29)21-33(40)36-28-19-24(2)17-18-32(28)45-23-26-13-7-8-14-26/h4-6,11-12,17-20,26-27,31H,3,7-10,13-16,21-23H2,1-2H3,(H,36,40)(H,37,41)/t27-,31-/m0/s1

InChIKey

FTTYUGTZVHIGDF-DHIFEGFHSA-N

Compound name

ethyl 1-[2-[2-(cyclopentylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]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]+	617.33338	243.8
[M+Na]+	639.31532	240.0
[M-H]-	615.31882	255.0
[M+NH4]+	634.35992	243.8
[M+K]+	655.28926	236.9
[M+H-H2O]+	599.32336	231.1
[M+HCOO]-	661.32430	257.0
[M+CH3COO]-	675.33995	265.4
[M+Na-2H]-	637.30077	234.3
[M]+	616.32555	242.4
[M]-	616.32665	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.33338

243.8

[M+Na]+

639.31532

240.0

[M-H]-

615.31882

255.0

[M+NH4]+

634.35992

243.8

[M+K]+

655.28926

236.9

[M+H-H2O]+

599.32336

231.1

[M+HCOO]-

661.32430

257.0

[M+CH3COO]-

675.33995

265.4

[M+Na-2H]-

637.30077

234.3

[M]+

616.32555

242.4

[M]-

616.32665

242.4

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

Schembl14078513

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe