CID 3039099

Brn 0737096

Structural Information

Molecular Formula
C41H52N2O5
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C41H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-38(45)48-33-41(32-31-37(44)34-24-17-14-18-25-34)39(46)42(35-26-19-15-20-27-35)43(40(41)47)36-28-21-16-22-29-36/h14-22,24-29H,2-13,23,30-33H2,1H3
InChIKey
NAUPLBJZCPUCOJ-UHFFFAOYSA-N
Compound name
[3,5-dioxo-4-(3-oxo-3-phenylpropyl)-1,2-diphenylpyrazolidin-4-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.38763 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.39491 267.1
[M+Na]+ 675.37685 265.6
[M-H]- 651.38035 273.7
[M+NH4]+ 670.42145 266.6
[M+K]+ 691.35079 258.2
[M+H-H2O]+ 635.38489 252.5
[M+HCOO]- 697.38583 279.1
[M+CH3COO]- 711.40148 270.0
[M+Na-2H]- 673.36230 257.7
[M]+ 652.38708 272.8
[M]- 652.38818 272.8
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.