PubChemLite - Repaglinide (m2) (C27H36N2O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2NCCCCC(=O)O)C(=O)O

InChI

InChI=1S/C27H36N2O6/c1-4-35-24-16-19(12-13-21(24)27(33)34)17-25(30)29-23(15-18(2)3)20-9-5-6-10-22(20)28-14-8-7-11-26(31)32/h5-6,9-10,12-13,16,18,23,28H,4,7-8,11,14-15,17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1

InChIKey

ZOMBGPVQRXZSGW-QHCPKHFHSA-N

Compound name

4-[2-[[(1S)-1-[2-(4-carboxybutylamino)phenyl]-3-methylbutyl]amino]-2-oxoethyl]-2-ethoxybenzoic 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]+	485.26460	220.3
[M+Na]+	507.24654	219.7
[M-H]-	483.25004	222.6
[M+NH4]+	502.29114	224.8
[M+K]+	523.22048	217.2
[M+H-H2O]+	467.25458	210.4
[M+HCOO]-	529.25552	235.9
[M+CH3COO]-	543.27117	244.0
[M+Na-2H]-	505.23199	214.0
[M]+	484.25677	223.1
[M]-	484.25787	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.26460

220.3

[M+Na]+

507.24654

219.7

[M-H]-

483.25004

222.6

[M+NH4]+

502.29114

224.8

[M+K]+

523.22048

217.2

[M+H-H2O]+

467.25458

210.4

[M+HCOO]-

529.25552

235.9

[M+CH3COO]-

543.27117

244.0

[M+Na-2H]-

505.23199

214.0

[M]+

484.25677

223.1

[M]-

484.25787

223.1

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

Repaglinide (m2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe