CID 6435835

Alpha-amylcinnamyl isovalerate

Structural Information

Molecular Formula
C19H28O2
SMILES
CCCCC/C(=C/C1=CC=CC=C1)/COC(=O)CC(C)C
InChI
InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-
InChIKey
RNKTVAMGERKTEZ-JXAWBTAJSA-N
Compound name
[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

60
Patents

288.20892 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.216196 175.4
[M+Na]+ 311.198138 178.5
[M-H]- 287.201644 177.5
[M+NH4]+ 306.242743 190.8
[M+K]+ 327.172078 175.4
[M+H-H2O]+ 271.206180 168.1
[M+HCOO]- 333.207121 194.5
[M+CH3COO]- 347.222771 204.9
[M+Na-2H]- 309.183586 174.5
[M]+ 288.20837142 178.4
[M]- 288.20946858 178.4
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

patents stripe