PubChemLite - 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]+	533.19188	224.5
[M+Na]+	555.17382	225.8
[M-H]-	531.17732	233.9
[M+NH4]+	550.21842	225.5
[M+K]+	571.14776	225.2
[M+H-H2O]+	515.18186	213.0
[M+HCOO]-	577.18280	240.3
[M+CH3COO]-	591.19845	244.6
[M+Na-2H]-	553.15927	221.0
[M]+	532.18405	229.5
[M]-	532.18515	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.19188

224.5

[M+Na]+

555.17382

225.8

[M-H]-

531.17732

233.9

[M+NH4]+

550.21842

225.5

[M+K]+

571.14776

225.2

[M+H-H2O]+

515.18186

213.0

[M+HCOO]-

577.18280

240.3

[M+CH3COO]-

591.19845

244.6

[M+Na-2H]-

553.15927

221.0

[M]+

532.18405

229.5

[M]-

532.18515

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