CID 3039096

Brn 0735349

Structural Information

Molecular Formula
C36H50N2O5
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCC(=O)C
InChI
InChI=1S/C36H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-33(40)43-29-36(28-27-30(2)39)34(41)37(31-22-17-15-18-23-31)38(35(36)42)32-24-19-16-20-25-32/h15-20,22-25H,3-14,21,26-29H2,1-2H3
InChIKey
YBNBMXIXJNZGJA-UHFFFAOYSA-N
Compound name
[3,5-dioxo-4-(3-oxobutyl)-1,2-diphenylpyrazolidin-4-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.37195 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.37923 250.9
[M+Na]+ 613.36117 251.0
[M-H]- 589.36467 255.1
[M+NH4]+ 608.40577 254.0
[M+K]+ 629.33511 244.5
[M+H-H2O]+ 573.36921 238.7
[M+HCOO]- 635.37015 263.8
[M+CH3COO]- 649.38580 260.1
[M+Na-2H]- 611.34662 242.2
[M]+ 590.37140 258.4
[M]- 590.37250 258.4
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.