O-demethyl muraglitazar (C28H26N2O7)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O)C(=O)OC4=CC=C(C=C4)O

InChI

InChI=1S/C28H26N2O7/c1-19-25(29-27(36-19)21-5-3-2-4-6-21)15-16-35-23-11-7-20(8-12-23)17-30(18-26(32)33)28(34)37-24-13-9-22(31)10-14-24/h2-14,31H,15-18H2,1H3,(H,32,33)

InChIKey

IDSGPTAKWHAXDL-UHFFFAOYSA-N

Compound name

2-[(4-hydroxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic 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]+	503.181276	219.3
[M+Na]+	525.163218	222.3
[M-H]-	501.166724	230.2
[M+NH4]+	520.207823	222.5
[M+K]+	541.137158	220.8
[M+H-H2O]+	485.171260	207.6
[M+HCOO]-	547.172201	237.8
[M+CH3COO]-	561.187851	240.5
[M+Na-2H]-	523.148666	217.2
[M]+	502.17345142	224.9
[M]-	502.17454858	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.181276

219.3

[M+Na]+

525.163218

222.3

[M-H]-

501.166724

230.2

[M+NH4]+

520.207823

222.5

[M+K]+

541.137158

220.8

[M+H-H2O]+

485.171260

207.6

[M+HCOO]-

547.172201

237.8

[M+CH3COO]-

561.187851

240.5

[M+Na-2H]-

523.148666

217.2

[M]+

502.17345142

224.9

[M]-

502.17454858

224.9

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

O-demethyl muraglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe