PubChemLite - 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]+	469.26970	215.1
[M+Na]+	491.25164	214.6
[M-H]-	467.25514	218.9
[M+NH4]+	486.29624	219.0
[M+K]+	507.22558	211.1
[M+H-H2O]+	451.25968	204.5
[M+HCOO]-	513.26062	225.9
[M+CH3COO]-	527.27627	237.6
[M+Na-2H]-	489.23709	208.8
[M]+	468.26187	212.7
[M]-	468.26297	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.26970

215.1

[M+Na]+

491.25164

214.6

[M-H]-

467.25514

218.9

[M+NH4]+

486.29624

219.0

[M+K]+

507.22558

211.1

[M+H-H2O]+

451.25968

204.5

[M+HCOO]-

513.26062

225.9

[M+CH3COO]-

527.27627

237.6

[M+Na-2H]-

489.23709

208.8

[M]+

468.26187

212.7

[M]-

468.26297

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