CID 27624

Phenylbutazone trimethylgallate

Structural Information

Molecular Formula

SMILES

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3

InChIKey

LAVQJQXAUQINRC-UHFFFAOYSA-N

Compound name

(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 20
Patents: 502.2104 Da
Monoisotopic Mass: 6.6
XlogP (predicted)

Profile

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]+	503.21768	223.0
[M+Na]+	525.19962	230.1
[M-H]-	501.20312	233.9
[M+NH4]+	520.24422	228.1
[M+K]+	541.17356	225.7
[M+H-H2O]+	485.20766	210.2
[M+HCOO]-	547.20860	242.6
[M+CH3COO]-	561.22425	242.9
[M+Na-2H]-	523.18507	219.1
[M]+	502.20985	232.1
[M]-	502.21095	232.1

Literature stripe

Patent stripe