PubChemLite - 1-[2-(2-benzyloxyanilino)-2-oxo-ethyl]-5-[(2-ethoxyphenyl)methoxy]pyrazole-3-carboxylic acid (C28H27N3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1COC2=CC(=NN2CC(=O)NC3=CC=CC=C3OCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C28H27N3O6/c1-2-35-24-14-8-6-12-21(24)19-37-27-16-23(28(33)34)30-31(27)17-26(32)29-22-13-7-9-15-25(22)36-18-20-10-4-3-5-11-20/h3-16H,2,17-19H2,1H3,(H,29,32)(H,33,34)

InChIKey

XNYRDNHVQDKTLY-UHFFFAOYSA-N

Compound name

5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-(2-phenylmethoxyanilino)ethyl]pyrazole-3-carboxylic 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]+	502.19725	218.1
[M+Na]+	524.17919	221.2
[M-H]-	500.18269	226.8
[M+NH4]+	519.22379	221.2
[M+K]+	540.15313	216.9
[M+H-H2O]+	484.18723	205.3
[M+HCOO]-	546.18817	236.9
[M+CH3COO]-	560.20382	240.1
[M+Na-2H]-	522.16464	216.8
[M]+	501.18942	222.7
[M]-	501.19052	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.19725

218.1

[M+Na]+

524.17919

221.2

[M-H]-

500.18269

226.8

[M+NH4]+

519.22379

221.2

[M+K]+

540.15313

216.9

[M+H-H2O]+

484.18723

205.3

[M+HCOO]-

546.18817

236.9

[M+CH3COO]-

560.20382

240.1

[M+Na-2H]-

522.16464

216.8

[M]+

501.18942

222.7

[M]-

501.19052

222.7

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

1-[2-(2-benzyloxyanilino)-2-oxo-ethyl]-5-[(2-ethoxyphenyl)methoxy]pyrazole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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