PubChemLite - 4-[(e)-[2-[4-[(2e)-2-(4-carboxyphenyl)iminoacetyl]-2,3,5,6-tetramethyl-phenyl]-2-oxo-ethylidene]amino]benzoic acid (C28H24N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1C(=O)C=NC2=CC=C(C=C2)C(=O)O)C)C)C(=O)C=NC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C28H24N2O6/c1-15-16(2)26(24(32)14-30-22-11-7-20(8-12-22)28(35)36)18(4)17(3)25(15)23(31)13-29-21-9-5-19(6-10-21)27(33)34/h5-14H,1-4H3,(H,33,34)(H,35,36)

InChIKey

KVWDKLLVDMJMPX-UHFFFAOYSA-N

Compound name

4-[[2-[4-[2-(4-carboxyphenyl)iminoacetyl]-2,3,5,6-tetramethylphenyl]-2-oxoethylidene]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]+	485.17070	215.4
[M+Na]+	507.15264	220.9
[M-H]-	483.15614	225.5
[M+NH4]+	502.19724	221.7
[M+K]+	523.12658	217.6
[M+H-H2O]+	467.16068	204.8
[M+HCOO]-	529.16162	236.2
[M+CH3COO]-	543.17727	249.5
[M+Na-2H]-	505.13809	210.6
[M]+	484.16287	219.7
[M]-	484.16397	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.17070

215.4

[M+Na]+

507.15264

220.9

[M-H]-

483.15614

225.5

[M+NH4]+

502.19724

221.7

[M+K]+

523.12658

217.6

[M+H-H2O]+

467.16068

204.8

[M+HCOO]-

529.16162

236.2

[M+CH3COO]-

543.17727

249.5

[M+Na-2H]-

505.13809

210.6

[M]+

484.16287

219.7

[M]-

484.16397

219.7

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

4-[(e)-[2-[4-[(2e)-2-(4-carboxyphenyl)iminoacetyl]-2,3,5,6-tetramethyl-phenyl]-2-oxo-ethylidene]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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