CID 87975091

(2e,6e,10r,11s)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecadienoate

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

2
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]+ 281.21114 168.6
[M+Na]+ 303.19308 178.0
[M+NH4]+ 298.23768 175.6
[M+K]+ 319.16702 173.2
[M-H]- 279.19658 175.4
[M+Na-2H]- 301.17853 172.8
[M]+ 280.20331 172.8
[M]- 280.20441 172.8
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

patents stripe