9-hydroxy peliglitazar (C30H30N2O8)

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)OC)O

InChI

InChI=1S/C30H30N2O8/c1-19(32(17-27(34)35)30(36)40-25-15-13-23(37-3)14-16-25)21-9-11-24(12-10-21)38-18-26(33)28-20(2)39-29(31-28)22-7-5-4-6-8-22/h4-16,19,26,33H,17-18H2,1-3H3,(H,34,35)/t19-,26?/m0/s1

InChIKey

VGAHUVFSRICZPZ-SXMXNQBWSA-N

Compound name

2-[[(1S)-1-[4-[2-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-(4-methoxyphenoxy)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]+	547.207476	228.8
[M+Na]+	569.189418	229.8
[M-H]-	545.192924	239.5
[M+NH4]+	564.234023	229.8
[M+K]+	585.163358	230.4
[M+H-H2O]+	529.197460	217.2
[M+HCOO]-	591.198401	244.8
[M+CH3COO]-	605.214051	250.2
[M+Na-2H]-	567.174866	224.2
[M]+	546.19965142	235.3
[M]-	546.20074858	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.207476

228.8

[M+Na]+

569.189418

229.8

[M-H]-

545.192924

239.5

[M+NH4]+

564.234023

229.8

[M+K]+

585.163358

230.4

[M+H-H2O]+

529.197460

217.2

[M+HCOO]-

591.198401

244.8

[M+CH3COO]-

605.214051

250.2

[M+Na-2H]-

567.174866

224.2

[M]+

546.19965142

235.3

[M]-

546.20074858

235.3

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

9-hydroxy peliglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe