CID 27625

Brn 0870258

Structural Information

Molecular Formula
C29H28N2O7
SMILES
CC(=O)CCC1=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/C29H28N2O7/c1-19(32)15-16-23-27(33)30(21-11-7-5-8-12-21)31(22-13-9-6-10-14-22)28(23)38-29(34)20-17-24(35-2)26(37-4)25(18-20)36-3/h5-14,17-18H,15-16H2,1-4H3
InChIKey
NPACHMXGQKWFIO-UHFFFAOYSA-N
Compound name
[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

516.18964 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.196916 223.2
[M+Na]+ 539.178858 229.9
[M-H]- 515.182364 234.3
[M+NH4]+ 534.223463 227.5
[M+K]+ 555.152798 226.5
[M+H-H2O]+ 499.186900 210.7
[M+HCOO]- 561.187841 242.2
[M+CH3COO]- 575.203491 245.4
[M+Na-2H]- 537.164306 218.7
[M]+ 516.18909142 232.5
[M]- 516.19018858 232.5
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

patents stripe