PubChemLite - 2-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]-4-(4'-ethoxy-1,1'-biphenyl-4-yl)-4-oxobutanoic acid (C28H25NO6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C[C@H](CCN3C(=O)C4=CC=CC=C4C3=O)C(=O)O

InChI

InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1

InChIKey

AQYSXARQCHHHLK-NRFANRHFSA-N

Compound name

(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic 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]+	472.17546	213.1
[M+Na]+	494.15740	217.6
[M-H]-	470.16090	220.7
[M+NH4]+	489.20200	220.6
[M+K]+	510.13134	212.9
[M+H-H2O]+	454.16544	203.0
[M+HCOO]-	516.16638	228.6
[M+CH3COO]-	530.18203	236.0
[M+Na-2H]-	492.14285	208.7
[M]+	471.16763	216.6
[M]-	471.16873	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.17546

213.1

[M+Na]+

494.15740

217.6

[M-H]-

470.16090

220.7

[M+NH4]+

489.20200

220.6

[M+K]+

510.13134

212.9

[M+H-H2O]+

454.16544

203.0

[M+HCOO]-

516.16638

228.6

[M+CH3COO]-

530.18203

236.0

[M+Na-2H]-

492.14285

208.7

[M]+

471.16763

216.6

[M]-

471.16873

216.6

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

2-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]-4-(4'-ethoxy-1,1'-biphenyl-4-yl)-4-oxobutanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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