12-hydroxy muraglitazar (C29H28N2O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)OC(=O)N(CC2=CC=C(C=C2)OCCC3=C(OC(=N3)C4=CC=CC=C4)CO)CC(=O)O

InChI

InChI=1S/C29H28N2O8/c1-36-22-11-13-24(14-12-22)38-29(35)31(18-27(33)34)17-20-7-9-23(10-8-20)37-16-15-25-26(19-32)39-28(30-25)21-5-3-2-4-6-21/h2-14,32H,15-19H2,1H3,(H,33,34)

InChIKey

SZQYQVHETQTNHR-UHFFFAOYSA-N

Compound name

2-[[4-[2-[5-(hydroxymethyl)-2-phenyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]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]+	533.191876	225.2
[M+Na]+	555.173818	227.3
[M-H]-	531.177324	235.8
[M+NH4]+	550.218423	227.0
[M+K]+	571.147758	226.6
[M+H-H2O]+	515.181860	213.1
[M+HCOO]-	577.182801	243.4
[M+CH3COO]-	591.198451	245.5
[M+Na-2H]-	553.159266	223.0
[M]+	532.18405142	232.4
[M]-	532.18514858	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.191876

225.2

[M+Na]+

555.173818

227.3

[M-H]-

531.177324

235.8

[M+NH4]+

550.218423

227.0

[M+K]+

571.147758

226.6

[M+H-H2O]+

515.181860

213.1

[M+HCOO]-

577.182801

243.4

[M+CH3COO]-

591.198451

245.5

[M+Na-2H]-

553.159266

223.0

[M]+

532.18405142

232.4

[M]-

532.18514858

232.4

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

12-hydroxy muraglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe