PubChemLite - Imiglitazar (C28H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)COC3=CC=C(C=C3)CO/N=C(\CCC(=O)O)/C4=CC=CC=C4

InChI

InChI=1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/b30-25+

InChIKey

ULVDFHLHKNJICZ-QCWLDUFUSA-N

Compound name

(4E)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic 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]+	471.19145	214.9
[M+Na]+	493.17339	218.5
[M-H]-	469.17689	226.4
[M+NH4]+	488.21799	220.0
[M+K]+	509.14733	215.0
[M+H-H2O]+	453.18143	202.8
[M+HCOO]-	515.18237	235.5
[M+CH3COO]-	529.19802	236.4
[M+Na-2H]-	491.15884	214.3
[M]+	470.18362	219.6
[M]-	470.18472	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.19145

214.9

[M+Na]+

493.17339

218.5

[M-H]-

469.17689

226.4

[M+NH4]+

488.21799

220.0

[M+K]+

509.14733

215.0

[M+H-H2O]+

453.18143

202.8

[M+HCOO]-

515.18237

235.5

[M+CH3COO]-

529.19802

236.4

[M+Na-2H]-

491.15884

214.3

[M]+

470.18362

219.6

[M]-

470.18472

219.6

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

Imiglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe