PubChemLite - 4-[[2-[4-[2-(4-carboxyanilino)-2-ethoxy-acetyl]-2,3,5,6-tetramethyl-phenyl]-1-ethoxy-2-oxo-ethyl]amino]benzoic acid (C32H36N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(C(=O)C1=C(C(=C(C(=C1C)C)C(=O)C(NC2=CC=C(C=C2)C(=O)O)OCC)C)C)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C32H36N2O8/c1-7-41-29(33-23-13-9-21(10-14-23)31(37)38)27(35)25-17(3)19(5)26(20(6)18(25)4)28(36)30(42-8-2)34-24-15-11-22(12-16-24)32(39)40/h9-16,29-30,33-34H,7-8H2,1-6H3,(H,37,38)(H,39,40)

InChIKey

OQTHUNBZJFTSQI-UHFFFAOYSA-N

Compound name

4-[[2-[4-[2-(4-carboxyanilino)-2-ethoxyacetyl]-2,3,5,6-tetramethylphenyl]-1-ethoxy-2-oxoethyl]amino]benzoic 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]+	577.25448	237.8
[M+Na]+	599.23642	238.3
[M-H]-	575.23992	244.2
[M+NH4]+	594.28102	238.3
[M+K]+	615.21036	238.0
[M+H-H2O]+	559.24446	226.9
[M+HCOO]-	621.24540	252.0
[M+CH3COO]-	635.26105	265.8
[M+Na-2H]-	597.22187	228.7
[M]+	576.24665	242.9
[M]-	576.24775	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.25448

237.8

[M+Na]+

599.23642

238.3

[M-H]-

575.23992

244.2

[M+NH4]+

594.28102

238.3

[M+K]+

615.21036

238.0

[M+H-H2O]+

559.24446

226.9

[M+HCOO]-

621.24540

252.0

[M+CH3COO]-

635.26105

265.8

[M+Na-2H]-

597.22187

228.7

[M]+

576.24665

242.9

[M]-

576.24775

242.9

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

4-[[2-[4-[2-(4-carboxyanilino)-2-ethoxy-acetyl]-2,3,5,6-tetramethyl-phenyl]-1-ethoxy-2-oxo-ethyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe