CID 3039094

Brn 0733587

Structural Information

Molecular Formula
C29H28N2O6
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4OC(=O)C
InChI
InChI=1S/C29H28N2O6/c1-3-4-19-29(20-36-26(33)24-17-11-12-18-25(24)37-21(2)32)27(34)30(22-13-7-5-8-14-22)31(28(29)35)23-15-9-6-10-16-23/h5-18H,3-4,19-20H2,1-2H3
InChIKey
CDBCPCPFCLQIOJ-UHFFFAOYSA-N
Compound name
(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.19473 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20201 220.3
[M+Na]+ 523.18395 225.3
[M-H]- 499.18745 230.2
[M+NH4]+ 518.22855 226.8
[M+K]+ 539.15789 221.0
[M+H-H2O]+ 483.19199 208.3
[M+HCOO]- 545.19293 236.9
[M+CH3COO]- 559.20858 239.6
[M+Na-2H]- 521.16940 216.5
[M]+ 500.19418 224.4
[M]- 500.19528 224.4
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.