Chembl4525743 (C27H36N2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3O)C(=O)O

InChI

InChI=1S/C27H36N2O5/c1-4-34-24-16-19(12-13-21(24)27(32)33)17-25(30)28-22(15-18(2)3)20-9-5-6-10-23(20)29-14-8-7-11-26(29)31/h5-6,9-10,12-13,16,18,22,26,31H,4,7-8,11,14-15,17H2,1-3H3,(H,28,30)(H,32,33)/t22-,26?/m0/s1

InChIKey

XKLRWWITGUGRPX-CHQVSRGASA-N

Compound name

2-ethoxy-4-[2-[[(1S)-1-[2-(2-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic 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]+	469.269696	215.1
[M+Na]+	491.251638	214.6
[M-H]-	467.255144	218.9
[M+NH4]+	486.296243	219.0
[M+K]+	507.225578	211.1
[M+H-H2O]+	451.259680	204.5
[M+HCOO]-	513.260621	225.9
[M+CH3COO]-	527.276271	237.6
[M+Na-2H]-	489.237086	208.8
[M]+	468.26187142	212.7
[M]-	468.26296858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.269696

215.1

[M+Na]+

491.251638

214.6

[M-H]-

467.255144

218.9

[M+NH4]+

486.296243

219.0

[M+K]+

507.225578

211.1

[M+H-H2O]+

451.259680

204.5

[M+HCOO]-

513.260621

225.9

[M+CH3COO]-

527.276271

237.6

[M+Na-2H]-

489.237086

208.8

[M]+

468.26187142

212.7

[M]-

468.26296858

212.7

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

Chembl4525743

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe