CID 3039097

Brn 0734225

Structural Information

Molecular Formula
C29H26N2O7
SMILES
CC(=O)CCC1(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/C29H26N2O7/c1-20(32)17-18-29(19-37-26(34)24-15-9-10-16-25(24)38-21(2)33)27(35)30(22-11-5-3-6-12-22)31(28(29)36)23-13-7-4-8-14-23/h3-16H,17-19H2,1-2H3
InChIKey
ZFOJKMORDZDSJW-UHFFFAOYSA-N
Compound name
[3,5-dioxo-4-(3-oxobutyl)-1,2-diphenylpyrazolidin-4-yl]methyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.174 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.18128 220.3
[M+Na]+ 537.16322 224.9
[M-H]- 513.16672 230.3
[M+NH4]+ 532.20782 225.9
[M+K]+ 553.13716 221.6
[M+H-H2O]+ 497.17126 208.7
[M+HCOO]- 559.17220 236.3
[M+CH3COO]- 573.18785 242.1
[M+Na-2H]- 535.14867 216.0
[M]+ 514.17345 224.6
[M]- 514.17455 224.6
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.