CID 6448216

2-((2-cyano-3-phenyl-1-oxo-2-propenyl)oxy)-1-methylpropyl undecanoate

Structural Information

Molecular Formula
C25H35NO4
SMILES
CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)/C(=C/C1=CC=CC=C1)/C#N
InChI
InChI=1S/C25H35NO4/c1-4-5-6-7-8-9-10-14-17-24(27)29-20(2)21(3)30-25(28)23(19-26)18-22-15-12-11-13-16-22/h11-13,15-16,18,20-21H,4-10,14,17H2,1-3H3/b23-18+
InChIKey
FMVXJSPIXBVJDR-PTGBLXJZSA-N
Compound name
3-[(E)-2-cyano-3-phenylprop-2-enoyl]oxybutan-2-yl undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.25662 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.26390 200.9
[M+Na]+ 436.24584 207.8
[M+NH4]+ 431.29044 201.3
[M+K]+ 452.21978 199.1
[M-H]- 412.24934 192.6
[M+Na-2H]- 434.23129 199.3
[M]+ 413.25607 198.3
[M]- 413.25717 198.3
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.