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
5
Annotation Hits

0
References

74
Patents

288.20892 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.21620 175.4
[M+Na]+ 311.19814 178.5
[M-H]- 287.20164 177.5
[M+NH4]+ 306.24274 190.8
[M+K]+ 327.17208 175.4
[M+H-H2O]+ 271.20618 168.1
[M+HCOO]- 333.20712 194.5
[M+CH3COO]- 347.22277 204.9
[M+Na-2H]- 309.18359 174.5
[M]+ 288.20837 178.4
[M]- 288.20947 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