PubChemLite - Schembl14078585 (C31H31N5O6)

Structural Information

Molecular Formula

SMILES

C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3=C(C=CC=N3)OC4=CC=CC=C4)C(=O)O)OCC5=CC=CC=C5

InChI

InChI=1S/C31H31N5O6/c37-28(34-29-27(16-9-17-32-29)42-22-12-5-2-6-13-22)19-36-25(18-24(35-36)31(39)40)30(38)33-23-14-7-8-15-26(23)41-20-21-10-3-1-4-11-21/h1-6,9-13,16-18,23,26H,7-8,14-15,19-20H2,(H,33,38)(H,39,40)(H,32,34,37)/t23-,26-/m0/s1

InChIKey

MGDZSBZISKKVMJ-OZXSUGGESA-N

Compound name

1-[2-oxo-2-[(3-phenoxypyridin-2-yl)amino]ethyl]-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]+	570.23468	226.9
[M+Na]+	592.21662	225.6
[M-H]-	568.22012	236.2
[M+NH4]+	587.26122	224.5
[M+K]+	608.19056	221.4
[M+H-H2O]+	552.22466	212.7
[M+HCOO]-	614.22560	240.4
[M+CH3COO]-	628.24125	254.0
[M+Na-2H]-	590.20207	224.6
[M]+	569.22685	224.3
[M]-	569.22795	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.23468

226.9

[M+Na]+

592.21662

225.6

[M-H]-

568.22012

236.2

[M+NH4]+

587.26122

224.5

[M+K]+

608.19056

221.4

[M+H-H2O]+

552.22466

212.7

[M+HCOO]-

614.22560

240.4

[M+CH3COO]-

628.24125

254.0

[M+Na-2H]-

590.20207

224.6

[M]+

569.22685

224.3

[M]-

569.22795

224.3

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

Schembl14078585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe