Lobeglitazone (C24H24N4O5S)

Structural Information

Molecular Formula

SMILES

CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC(=NC=N3)OC4=CC=C(C=C4)OC

InChI

InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)

InChIKey

CHHXEZSCHQVSRE-UHFFFAOYSA-N

Compound name

5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

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]+	481.154006	211.8
[M+Na]+	503.135948	217.3
[M-H]-	479.139454	220.7
[M+NH4]+	498.180553	216.4
[M+K]+	519.109888	212.1
[M+H-H2O]+	463.143990	200.1
[M+HCOO]-	525.144931	225.8
[M+CH3COO]-	539.160581	236.3
[M+Na-2H]-	501.121396	209.5
[M]+	480.14618142	216.8
[M]-	480.14727858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.154006

211.8

[M+Na]+

503.135948

217.3

[M-H]-

479.139454

220.7

[M+NH4]+

498.180553

216.4

[M+K]+

519.109888

212.1

[M+H-H2O]+

463.143990

200.1

[M+HCOO]-

525.144931

225.8

[M+CH3COO]-

539.160581

236.3

[M+Na-2H]-

501.121396

209.5

[M]+

480.14618142

216.8

[M]-

480.14727858

216.8

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

Lobeglitazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe