CID 11197171

13804-51-8

Structural Information

Molecular Formula
C18H30O3
SMILES
CC/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1[C@](O1)(C)CC
InChI
InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1
InChIKey
RQIDGZHMTWSMMC-TZNPKLQUSA-N
Compound name
methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

3672
Patents

294.21948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 173.4
[M+Na]+ 317.20870 179.8
[M-H]- 293.21220 177.8
[M+NH4]+ 312.25330 185.3
[M+K]+ 333.18264 178.0
[M+H-H2O]+ 277.21674 167.9
[M+HCOO]- 339.21768 190.8
[M+CH3COO]- 353.23333 208.3
[M+Na-2H]- 315.19415 173.2
[M]+ 294.21893 182.0
[M]- 294.22003 182.0
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