CID 3039103

Brn 0732851

Structural Information

Molecular Formula
C31H32N2O5
SMILES
CC(C)(C)C(=O)CCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C31H32N2O5/c1-30(2,3)26(34)19-20-31(22-38-27(35)21-23-13-7-4-8-14-23)28(36)32(24-15-9-5-10-16-24)33(29(31)37)25-17-11-6-12-18-25/h4-18H,19-22H2,1-3H3
InChIKey
ZRVIXTMKHKDAQV-UHFFFAOYSA-N
Compound name
[4-(4,4-dimethyl-3-oxopentyl)-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl]methyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.23114 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.23842 226.0
[M+Na]+ 535.22036 229.9
[M-H]- 511.22386 235.5
[M+NH4]+ 530.26496 231.9
[M+K]+ 551.19430 225.0
[M+H-H2O]+ 495.22840 214.3
[M+HCOO]- 557.22934 240.2
[M+CH3COO]- 571.24499 242.2
[M+Na-2H]- 533.20581 223.0
[M]+ 512.23059 228.5
[M]- 512.23169 228.5
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

No patent data available for this compound.