Peliglitazar metabolite m7 (C29H28N2O8)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)OCCC2=C(OC(=N2)C3=CC=CC=C3)CO)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)O

InChI

InChI=1S/C29H28N2O8/c1-19(31(17-27(34)35)29(36)38-24-13-9-22(33)10-14-24)20-7-11-23(12-8-20)37-16-15-25-26(18-32)39-28(30-25)21-5-3-2-4-6-21/h2-14,19,32-33H,15-18H2,1H3,(H,34,35)/t19-/m0/s1

InChIKey

JXDHIICOTMYQGD-IBGZPJMESA-N

Compound name

2-[[(1S)-1-[4-[2-[5-(hydroxymethyl)-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	224.5
[M+Na]+	555.173818	225.8
[M-H]-	531.177324	233.9
[M+NH4]+	550.218423	225.5
[M+K]+	571.147758	225.2
[M+H-H2O]+	515.181860	213.0
[M+HCOO]-	577.182801	240.3
[M+CH3COO]-	591.198451	244.6
[M+Na-2H]-	553.159266	221.0
[M]+	532.18405142	229.5
[M]-	532.18514858	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.191876

224.5

[M+Na]+

555.173818

225.8

[M-H]-

531.177324

233.9

[M+NH4]+

550.218423

225.5

[M+K]+

571.147758

225.2

[M+H-H2O]+

515.181860

213.0

[M+HCOO]-

577.182801

240.3

[M+CH3COO]-

591.198451

244.6

[M+Na-2H]-

553.159266

221.0

[M]+

532.18405142

229.5

[M]-

532.18514858

229.5

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

Peliglitazar metabolite m7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe