PubChemLite - 17-hydroxy muraglitazar (C29H28N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H28N2O8/c1-19-26(30-28(38-19)21-5-7-22(32)8-6-21)15-16-37-24-9-3-20(4-10-24)17-31(18-27(33)34)29(35)39-25-13-11-23(36-2)12-14-25/h3-14,32H,15-18H2,1-2H3,(H,33,34)

InChIKey

RIPSACORXYUVGG-UHFFFAOYSA-N

Compound name

2-[[4-[2-[2-(4-hydroxyphenyl)-5-methyl-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]+	533.19188	226.0
[M+Na]+	555.17382	229.0
[M-H]-	531.17732	237.1
[M+NH4]+	550.21842	228.1
[M+K]+	571.14776	228.4
[M+H-H2O]+	515.18186	214.1
[M+HCOO]-	577.18280	244.2
[M+CH3COO]-	591.19845	246.9
[M+Na-2H]-	553.15927	223.1
[M]+	532.18405	233.7
[M]-	532.18515	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.19188

226.0

[M+Na]+

555.17382

229.0

[M-H]-

531.17732

237.1

[M+NH4]+

550.21842

228.1

[M+K]+

571.14776

228.4

[M+H-H2O]+

515.18186

214.1

[M+HCOO]-

577.18280

244.2

[M+CH3COO]-

591.19845

246.9

[M+Na-2H]-

553.15927

223.1

[M]+

532.18405

233.7

[M]-

532.18515

233.7

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

17-hydroxy muraglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe