17-hydroxy peliglitazar (C30H30N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

NNJSFKKJLSXBPJ-IBGZPJMESA-N

Compound name

2-[[(1S)-1-[4-[2-[2-(4-hydroxyphenyl)-5-methyl-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	230.0
[M+Na]+	569.189418	232.2
[M-H]-	545.192924	240.9
[M+NH4]+	564.234023	231.3
[M+K]+	585.163358	232.1
[M+H-H2O]+	529.197460	218.2
[M+HCOO]-	591.198401	246.8
[M+CH3COO]-	605.214051	250.6
[M+Na-2H]-	567.174866	225.6
[M]+	546.19965142	237.5
[M]-	546.20074858	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.207476

230.0

[M+Na]+

569.189418

232.2

[M-H]-

545.192924

240.9

[M+NH4]+

564.234023

231.3

[M+K]+

585.163358

232.1

[M+H-H2O]+

529.197460

218.2

[M+HCOO]-

591.198401

246.8

[M+CH3COO]-

605.214051

250.6

[M+Na-2H]-

567.174866

225.6

[M]+

546.19965142

237.5

[M]-

546.20074858

237.5

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

17-hydroxy peliglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe