CID 3039093

42190-59-0

Structural Information

Molecular Formula
C36H52N2O4
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCCC
InChI
InChI=1S/C36H52N2O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-28-33(39)42-30-36(29-6-4-2)34(40)37(31-24-19-17-20-25-31)38(35(36)41)32-26-21-18-22-27-32/h17-22,24-27H,3-16,23,28-30H2,1-2H3
InChIKey
PUYWNZLOAVHNOL-UHFFFAOYSA-N
Compound name
(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3927 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.39998 249.9
[M+Na]+ 599.38192 250.2
[M-H]- 575.38542 253.9
[M+NH4]+ 594.42652 253.9
[M+K]+ 615.35586 242.9
[M+H-H2O]+ 559.38996 237.2
[M+HCOO]- 621.39090 263.4
[M+CH3COO]- 635.40655 257.9
[M+Na-2H]- 597.36737 241.8
[M]+ 576.39215 257.1
[M]- 576.39325 257.1
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.