PubChemLite - Farglitazar (C34H30N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5

InChI

InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1

InChIKey

ZZCHHVUQYRMYLW-HKBQPEDESA-N

Compound name

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic 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]+	547.22273	233.5
[M+Na]+	569.20467	235.2
[M-H]-	545.20817	246.4
[M+NH4]+	564.24927	234.0
[M+K]+	585.17861	230.8
[M+H-H2O]+	529.21271	220.4
[M+HCOO]-	591.21365	250.2
[M+CH3COO]-	605.22930	238.9
[M+Na-2H]-	567.19012	230.0
[M]+	546.21490	235.4
[M]-	546.21600	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.22273

233.5

[M+Na]+

569.20467

235.2

[M-H]-

545.20817

246.4

[M+NH4]+

564.24927

234.0

[M+K]+

585.17861

230.8

[M+H-H2O]+

529.21271

220.4

[M+HCOO]-

591.21365

250.2

[M+CH3COO]-

605.22930

238.9

[M+Na-2H]-

567.19012

230.0

[M]+

546.21490

235.4

[M]-

546.21600

235.4

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

Farglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe