CID 44448487

Muraglitazar metabolite m1

Structural Information

Molecular Formula

C₁₇H₁₇NO₆

SMILES

COC1=CC=C(C=C1)OC(=O)N(CC2=CC=C(C=C2)O)CC(=O)O

InChI

InChI=1S/C17H17NO6/c1-23-14-6-8-15(9-7-14)24-17(22)18(11-16(20)21)10-12-2-4-13(19)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21)

InChIKey

GQHGGKPOZFTGOJ-UHFFFAOYSA-N

Compound name

2-[(4-hydroxyphenyl)methyl-(4-methoxyphenoxy)carbonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 331.1056 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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]+	332.112876	173.9
[M+Na]+	354.094818	178.8
[M-H]-	330.098324	179.2
[M+NH4]+	349.139423	186.0
[M+K]+	370.068758	177.7
[M+H-H2O]+	314.102860	165.4
[M+HCOO]-	376.103801	195.4
[M+CH3COO]-	390.119451	208.3
[M+Na-2H]-	352.080266	175.6
[M]+	331.10505142	177.4
[M]-	331.10614858	177.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.