PubChemLite - Schembl14078466 (C31H36N4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OCC2CC2)NC(=O)CN3C(=CC(=N3)C(=O)O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5

InChI

InChI=1S/C31H36N4O6/c1-20-11-14-28(41-19-22-12-13-22)24(15-20)32-29(36)17-35-26(16-25(34-35)31(38)39)30(37)33-23-9-5-6-10-27(23)40-18-21-7-3-2-4-8-21/h2-4,7-8,11,14-16,22-23,27H,5-6,9-10,12-13,17-19H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t23-,27-/m0/s1

InChIKey

YATBITPYPUNGAM-HOFKKMOUSA-N

Compound name

1-[2-[2-(cyclopropylmethoxy)-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]+	561.27078	223.9
[M+Na]+	583.25272	224.8
[M-H]-	559.25622	234.3
[M+NH4]+	578.29732	220.3
[M+K]+	599.22666	219.4
[M+H-H2O]+	543.26076	213.5
[M+HCOO]-	605.26170	238.8
[M+CH3COO]-	619.27735	255.0
[M+Na-2H]-	581.23817	219.0
[M]+	560.26295	225.5
[M]-	560.26405	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.27078

223.9

[M+Na]+

583.25272

224.8

[M-H]-

559.25622

234.3

[M+NH4]+

578.29732

220.3

[M+K]+

599.22666

219.4

[M+H-H2O]+

543.26076

213.5

[M+HCOO]-

605.26170

238.8

[M+CH3COO]-

619.27735

255.0

[M+Na-2H]-

581.23817

219.0

[M]+

560.26295

225.5

[M]-

560.26405

225.5

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

Schembl14078466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe