CID 6448217

1-methyl-2-((2-methyl-1-oxo-3-phenyl-2-propenyl)oxy)propyl hexanoate

Structural Information

Molecular Formula
C20H28O4
SMILES
CCCCCC(=O)OC(C)C(C)OC(=O)/C(=C/C1=CC=CC=C1)/C
InChI
InChI=1S/C20H28O4/c1-5-6-8-13-19(21)23-16(3)17(4)24-20(22)15(2)14-18-11-9-7-10-12-18/h7,9-12,14,16-17H,5-6,8,13H2,1-4H3/b15-14+
InChIKey
SDFQSRZZVKHDSP-CCEZHUSRSA-N
Compound name
3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 184.3
[M+Na]+ 355.18798 186.7
[M-H]- 331.19148 186.3
[M+NH4]+ 350.23258 197.6
[M+K]+ 371.16192 185.0
[M+H-H2O]+ 315.19602 176.8
[M+HCOO]- 377.19696 201.7
[M+CH3COO]- 391.21261 212.0
[M+Na-2H]- 353.17343 180.6
[M]+ 332.19821 188.5
[M]- 332.19931 188.5
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.