Schembl14078451 (C32H38N4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OCC2CCC2)NC(=O)CN3C(=CC(=N3)C(=O)O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5

InChI

InChI=1S/C32H38N4O6/c1-21-14-15-29(42-20-23-10-7-11-23)25(16-21)33-30(37)18-36-27(17-26(35-36)32(39)40)31(38)34-24-12-5-6-13-28(24)41-19-22-8-3-2-4-9-22/h2-4,8-9,14-17,23-24,28H,5-7,10-13,18-20H2,1H3,(H,33,37)(H,34,38)(H,39,40)/t24-,28-/m0/s1

InChIKey

SELFVVKWNSOBHA-CUBQBAPOSA-N

Compound name

1-[2-[2-(cyclobutylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]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]+	575.286376	235.8
[M+Na]+	597.268318	231.2
[M-H]-	573.271824	244.5
[M+NH4]+	592.312923	228.6
[M+K]+	613.242258	231.6
[M+H-H2O]+	557.276360	216.2
[M+HCOO]-	619.277301	246.8
[M+CH3COO]-	633.292951	258.7
[M+Na-2H]-	595.253766	228.0
[M]+	574.27855142	241.2
[M]-	574.27964858	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.286376

235.8

[M+Na]+

597.268318

231.2

[M-H]-

573.271824

244.5

[M+NH4]+

592.312923

228.6

[M+K]+

613.242258

231.6

[M+H-H2O]+

557.276360

216.2

[M+HCOO]-

619.277301

246.8

[M+CH3COO]-

633.292951

258.7

[M+Na-2H]-

595.253766

228.0

[M]+

574.27855142

241.2

[M]-

574.27964858

241.2

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

Schembl14078451

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe