PubChemLite - 12-hydroxy peliglitazar (C30H30N2O8)

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)OC

InChI

InChI=1S/C30H30N2O8/c1-20(32(18-28(34)35)30(36)39-25-14-12-23(37-2)13-15-25)21-8-10-24(11-9-21)38-17-16-26-27(19-33)40-29(31-26)22-6-4-3-5-7-22/h3-15,20,33H,16-19H2,1-2H3,(H,34,35)/t20-/m0/s1

InChIKey

XJGZYXFVUXQPSR-FQEVSTJZSA-N

Compound name

2-[[(1S)-1-[4-[2-[5-(hydroxymethyl)-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]+	547.20748	229.3
[M+Na]+	569.18942	230.6
[M-H]-	545.19292	239.9
[M+NH4]+	564.23402	230.4
[M+K]+	585.16336	230.5
[M+H-H2O]+	529.19746	217.4
[M+HCOO]-	591.19840	246.2
[M+CH3COO]-	605.21405	249.2
[M+Na-2H]-	567.17487	225.6
[M]+	546.19965	236.3
[M]-	546.20075	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.20748

229.3

[M+Na]+

569.18942

230.6

[M-H]-

545.19292

239.9

[M+NH4]+

564.23402

230.4

[M+K]+

585.16336

230.5

[M+H-H2O]+

529.19746

217.4

[M+HCOO]-

591.19840

246.2

[M+CH3COO]-

605.21405

249.2

[M+Na-2H]-

567.17487

225.6

[M]+

546.19965

236.3

[M]-

546.20075

236.3

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

12-hydroxy peliglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe