PubChemLite - 1-[2-(2-benzyloxyanilino)-2-oxo-ethyl]-5-[(2-phenylphenyl)methoxy]pyrazole-3-carboxylic acid (C32H27N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=CC=C2NC(=O)CN3C(=CC(=N3)C(=O)O)OCC4=CC=CC=C4C5=CC=CC=C5

InChI

InChI=1S/C32H27N3O5/c36-30(33-27-17-9-10-18-29(27)39-21-23-11-3-1-4-12-23)20-35-31(19-28(34-35)32(37)38)40-22-25-15-7-8-16-26(25)24-13-5-2-6-14-24/h1-19H,20-22H2,(H,33,36)(H,37,38)

InChIKey

CIPJCNDEZVFCNC-UHFFFAOYSA-N

Compound name

1-[2-oxo-2-(2-phenylmethoxyanilino)ethyl]-5-[(2-phenylphenyl)methoxy]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]+	534.20235	226.5
[M+Na]+	556.18429	229.0
[M-H]-	532.18779	237.8
[M+NH4]+	551.22889	227.6
[M+K]+	572.15823	223.0
[M+H-H2O]+	516.19233	212.5
[M+HCOO]-	578.19327	244.5
[M+CH3COO]-	592.20892	232.1
[M+Na-2H]-	554.16974	225.2
[M]+	533.19452	228.0
[M]-	533.19562	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.20235

226.5

[M+Na]+

556.18429

229.0

[M-H]-

532.18779

237.8

[M+NH4]+

551.22889

227.6

[M+K]+

572.15823

223.0

[M+H-H2O]+

516.19233

212.5

[M+HCOO]-

578.19327

244.5

[M+CH3COO]-

592.20892

232.1

[M+Na-2H]-

554.16974

225.2

[M]+

533.19452

228.0

[M]-

533.19562

228.0

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-phenylphenyl)methoxy]pyrazole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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