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 206.4
[M+Na]+ 436.24584 209.3
[M-H]- 412.24934 207.2
[M+NH4]+ 431.29044 215.1
[M+K]+ 452.21978 205.3
[M+H-H2O]+ 396.25388 191.5
[M+HCOO]- 458.25482 219.3
[M+CH3COO]- 472.27047 235.1
[M+Na-2H]- 434.23129 200.6
[M]+ 413.25607 206.5
[M]- 413.25717 206.5
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.