CID 87975091

Chebi:87109

Structural Information

Molecular Formula
C17H28O3
SMILES
CC/C(=C\CC/C(=C/C(=O)O)/C)/CC[C@@H]1[C@](O1)(C)CC
InChI
InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/b13-12+,14-9+/t15-,17+/m1/s1
InChIKey
NOBXVLJGTXXXFP-JFYQMXRCSA-N
Compound name
(2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

280.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.211136 168.3
[M+Na]+ 303.193078 174.6
[M-H]- 279.196584 171.5
[M+NH4]+ 298.237683 180.0
[M+K]+ 319.167018 172.1
[M+H-H2O]+ 263.201120 163.2
[M+HCOO]- 325.202061 184.6
[M+CH3COO]- 339.217711 203.7
[M+Na-2H]- 301.178526 168.3
[M]+ 280.20331142 174.8
[M]- 280.20440858 174.8
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.