PubChemLite - Chembl3144704 (C28H26N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C3=CC(=C(C=C3)O)O)C4=C(N(N(C4=O)C5=CC=CC=C5)C)C

InChI

InChI=1S/C28H26N4O4/c1-17-24(27(35)31(29-17)20-10-6-4-7-11-20)26(19-14-15-22(33)23(34)16-19)25-18(2)30(3)32(28(25)36)21-12-8-5-9-13-21/h4-16,26,29,33-34H,1-3H3

InChIKey

YNFORCKFABFESA-UHFFFAOYSA-N

Compound name

4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

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]+	483.20268	216.0
[M+Na]+	505.18462	226.0
[M-H]-	481.18812	226.2
[M+NH4]+	500.22922	219.6
[M+K]+	521.15856	217.6
[M+H-H2O]+	465.19266	204.8
[M+HCOO]-	527.19360	231.9
[M+CH3COO]-	541.20925	223.9
[M+Na-2H]-	503.17007	210.0
[M]+	482.19485	218.7
[M]-	482.19595	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.20268

216.0

[M+Na]+

505.18462

226.0

[M-H]-

481.18812

226.2

[M+NH4]+

500.22922

219.6

[M+K]+

521.15856

217.6

[M+H-H2O]+

465.19266

204.8

[M+HCOO]-

527.19360

231.9

[M+CH3COO]-

541.20925

223.9

[M+Na-2H]-

503.17007

210.0

[M]+

482.19485

218.7

[M]-

482.19595

218.7

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

Chembl3144704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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