CID 6448216

84006-52-0

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]+ 414.263896 206.4
[M+Na]+ 436.245838 209.3
[M-H]- 412.249344 207.2
[M+NH4]+ 431.290443 215.1
[M+K]+ 452.219778 205.3
[M+H-H2O]+ 396.253880 191.5
[M+HCOO]- 458.254821 219.3
[M+CH3COO]- 472.270471 235.1
[M+Na-2H]- 434.231286 200.6
[M]+ 413.25607142 206.5
[M]- 413.25716858 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.