PubChemLite - Repaglinide (C27H36N2O4)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O

InChI

InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

InChIKey

FAEKWTJYAYMJKF-QHCPKHFHSA-N

Compound name

2-ethoxy-4-[2-[[(1S)-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]+	453.27480	212.8
[M+Na]+	475.25674	212.0
[M-H]-	451.26024	217.5
[M+NH4]+	470.30134	217.8
[M+K]+	491.23068	208.2
[M+H-H2O]+	435.26478	201.7
[M+HCOO]-	497.26572	224.9
[M+CH3COO]-	511.28137	236.1
[M+Na-2H]-	473.24219	207.2
[M]+	452.26697	210.2
[M]-	452.26807	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.27480

212.8

[M+Na]+

475.25674

212.0

[M-H]-

451.26024

217.5

[M+NH4]+

470.30134

217.8

[M+K]+

491.23068

208.2

[M+H-H2O]+

435.26478

201.7

[M+HCOO]-

497.26572

224.9

[M+CH3COO]-

511.28137

236.1

[M+Na-2H]-

473.24219

207.2

[M]+

452.26697

210.2

[M]-

452.26807

210.2

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

Repaglinide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe