Peliglitazar metabolite m8 (C29H28N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)C(COC3=CC=C(C=C3)[C@H](C)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)O)O

InChI

InChI=1S/C29H28N2O8/c1-18(31(16-26(34)35)29(36)39-24-14-10-22(32)11-15-24)20-8-12-23(13-9-20)37-17-25(33)27-19(2)38-28(30-27)21-6-4-3-5-7-21/h3-15,18,25,32-33H,16-17H2,1-2H3,(H,34,35)/t18-,25?/m0/s1

InChIKey

RHLKAFSKMPXLEZ-CPFIQGLUSA-N

Compound name

2-[[(1S)-1-[4-[2-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-(4-hydroxyphenoxy)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	224.0
[M+Na]+	555.173818	225.0
[M-H]-	531.177324	233.6
[M+NH4]+	550.218423	225.0
[M+K]+	571.147758	225.2
[M+H-H2O]+	515.181860	212.9
[M+HCOO]-	577.182801	238.9
[M+CH3COO]-	591.198451	245.6
[M+Na-2H]-	553.159266	219.6
[M]+	532.18405142	228.6
[M]-	532.18514858	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.191876

224.0

[M+Na]+

555.173818

225.0

[M-H]-

531.177324

233.6

[M+NH4]+

550.218423

225.0

[M+K]+

571.147758

225.2

[M+H-H2O]+

515.181860

212.9

[M+HCOO]-

577.182801

238.9

[M+CH3COO]-

591.198451

245.6

[M+Na-2H]-

553.159266

219.6

[M]+

532.18405142

228.6

[M]-

532.18514858

228.6

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

Peliglitazar metabolite m8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe