CID 5459796

34218-61-6

Structural Information

Molecular Formula
C17H28O3
SMILES
CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C
InChI
InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1
InChIKey
CPVQJXZBSGXTGJ-TZDLBHCHSA-N
Compound name
methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5263
Patents

280.20386 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.211136 169.2
[M+Na]+ 303.193078 175.9
[M-H]- 279.196584 173.8
[M+NH4]+ 298.237683 181.6
[M+K]+ 319.167018 174.4
[M+H-H2O]+ 263.201120 163.8
[M+HCOO]- 325.202061 186.9
[M+CH3COO]- 339.217711 205.5
[M+Na-2H]- 301.178526 169.5
[M]+ 280.20331142 177.4
[M]- 280.20440858 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe