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

0
Patents

516.18964 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19692 223.2
[M+Na]+ 539.17886 229.9
[M-H]- 515.18236 234.3
[M+NH4]+ 534.22346 227.5
[M+K]+ 555.15280 226.5
[M+H-H2O]+ 499.18690 210.7
[M+HCOO]- 561.18784 242.2
[M+CH3COO]- 575.20349 245.4
[M+Na-2H]- 537.16431 218.7
[M]+ 516.18909 232.5
[M]- 516.19019 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