CID 3039102

Brn 0736328

Structural Information

Molecular Formula
C39H56N2O5
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCC(=O)C(C)(C)C
InChI
InChI=1S/C39H56N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-35(43)46-31-39(30-29-34(42)38(2,3)4)36(44)40(32-24-19-17-20-25-32)41(37(39)45)33-26-21-18-22-27-33/h17-22,24-27H,5-16,23,28-31H2,1-4H3
InChIKey
HVWPUVZDQKWBAI-UHFFFAOYSA-N
Compound name
[4-(4,4-dimethyl-3-oxopentyl)-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.41895 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.42623 263.1
[M+Na]+ 655.40817 262.2
[M-H]- 631.41167 267.1
[M+NH4]+ 650.45277 264.7
[M+K]+ 671.38211 256.0
[M+H-H2O]+ 615.41621 251.3
[M+HCOO]- 677.41715 273.4
[M+CH3COO]- 691.43280 268.3
[M+Na-2H]- 653.39362 254.5
[M]+ 632.41840 271.0
[M]- 632.41950 271.0
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.