PubChemLite - Ns00117702 (C27H36N2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)(C)O)C2=CC=CC=C2N3CCCCC3)C(=O)O

InChI

InChI=1S/C27H36N2O5/c1-4-34-24-16-19(12-13-21(24)26(31)32)17-25(30)28-22(18-27(2,3)33)20-10-6-7-11-23(20)29-14-8-5-9-15-29/h6-7,10-13,16,22,33H,4-5,8-9,14-15,17-18H2,1-3H3,(H,28,30)(H,31,32)

InChIKey

UEOAQSOFPSCIAE-UHFFFAOYSA-N

Compound name

2-ethoxy-4-[2-[[3-hydroxy-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]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	214.1
[M+Na]+	491.25164	213.3
[M-H]-	467.25514	217.7
[M+NH4]+	486.29624	217.9
[M+K]+	507.22558	209.7
[M+H-H2O]+	451.25968	203.8
[M+HCOO]-	513.26062	224.3
[M+CH3COO]-	527.27627	235.8
[M+Na-2H]-	489.23709	210.9
[M]+	468.26187	211.3
[M]-	468.26297	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.26970

214.1

[M+Na]+

491.25164

213.3

[M-H]-

467.25514

217.7

[M+NH4]+

486.29624

217.9

[M+K]+

507.22558

209.7

[M+H-H2O]+

451.25968

203.8

[M+HCOO]-

513.26062

224.3

[M+CH3COO]-

527.27627

235.8

[M+Na-2H]-

489.23709

210.9

[M]+

468.26187

211.3

[M]-

468.26297

211.3

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

Ns00117702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe