CID 27624

Phenylbutazone trimethylgallate

Structural Information

Molecular Formula
C29H30N2O6
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

compound 2d structure
1
Annotation Hits

1
References

40
Patents

502.2104 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.