CID 131751787

1-[1,4-dihydro-4-nonyl-5-(1-oxodecyl)-3-pyridinyl]-1-dodecanone

Structural Information

Molecular Formula
C36H65NO2
SMILES
CCCCCCCCCCCC(=O)C1=CNC=C(C1CCCCCCCCC)C(=O)CCCCCCCCC
InChI
InChI=1S/C36H65NO2/c1-4-7-10-13-16-17-20-23-26-29-36(39)34-31-37-30-33(32(34)27-24-21-18-14-11-8-5-2)35(38)28-25-22-19-15-12-9-6-3/h30-32,37H,4-29H2,1-3H3
InChIKey
YBWDZBFATGBRLG-UHFFFAOYSA-N
Compound name
1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)dodecan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.5015 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.50878 252.7
[M+Na]+ 566.49072 248.8
[M-H]- 542.49422 248.4
[M+NH4]+ 561.53532 238.2
[M+K]+ 582.46466 240.4
[M+H-H2O]+ 526.49876 241.7
[M+HCOO]- 588.49970 249.2
[M+CH3COO]- 602.51535 257.6
[M+Na-2H]- 564.47617 241.6
[M]+ 543.50095 260.5
[M]- 543.50205 260.5
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.