CID 6445588

(e)-4-(3,7-dimethyl-2,6-octadienyl)-1,2-diphenyl-3,5-pyrazolidinedione

Structural Information

Molecular Formula
C25H28N2O2
SMILES
CC(=CCC/C(=C/CC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)/C)C
InChI
InChI=1S/C25H28N2O2/c1-19(2)11-10-12-20(3)17-18-23-24(28)26(21-13-6-4-7-14-21)27(25(23)29)22-15-8-5-9-16-22/h4-9,11,13-17,23H,10,12,18H2,1-3H3/b20-17+
InChIKey
MHSPUONNUBHQLJ-LVZFUZTISA-N
Compound name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.2151 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.22238 198.4
[M+Na]+ 411.20432 203.4
[M-H]- 387.20782 204.7
[M+NH4]+ 406.24892 208.5
[M+K]+ 427.17826 196.4
[M+H-H2O]+ 371.21236 188.0
[M+HCOO]- 433.21330 214.7
[M+CH3COO]- 447.22895 222.5
[M+Na-2H]- 409.18977 193.1
[M]+ 388.21455 197.7
[M]- 388.21565 197.7
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.