O-demethyl peliglitazar (C29H28N2O7)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)[C@H](C)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)O

InChI

InChI=1S/C29H28N2O7/c1-19(31(18-27(33)34)29(35)38-25-14-10-23(32)11-15-25)21-8-12-24(13-9-21)36-17-16-26-20(2)37-28(30-26)22-6-4-3-5-7-22/h3-15,19,32H,16-18H2,1-2H3,(H,33,34)/t19-/m0/s1

InChIKey

GGZBHHZGRBLGOB-IBGZPJMESA-N

Compound name

2-[(4-hydroxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]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]+	517.196916	223.3
[M+Na]+	539.178858	225.6
[M-H]-	515.182364	234.1
[M+NH4]+	534.223463	225.9
[M+K]+	555.152798	224.6
[M+H-H2O]+	499.186900	211.8
[M+HCOO]-	561.187841	240.5
[M+CH3COO]-	575.203491	244.2
[M+Na-2H]-	537.164306	219.8
[M]+	516.18909142	228.8
[M]-	516.19018858	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.196916

223.3

[M+Na]+

539.178858

225.6

[M-H]-

515.182364

234.1

[M+NH4]+

534.223463

225.9

[M+K]+

555.152798

224.6

[M+H-H2O]+

499.186900

211.8

[M+HCOO]-

561.187841

240.5

[M+CH3COO]-

575.203491

244.2

[M+Na-2H]-

537.164306

219.8

[M]+

516.18909142

228.8

[M]-

516.19018858

228.8

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

O-demethyl peliglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe