CID 5281523

22963-93-5

Structural Information

Molecular Formula
C16H26O3
SMILES
C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C
InChI
InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1
InChIKey
QVJMXSGZTCGLHZ-HONBPKQLSA-N
Compound name
methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

193
References

5910
Patents

266.1882 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.19548 164.9
[M+Na]+ 289.17742 172.1
[M-H]- 265.18092 169.7
[M+NH4]+ 284.22202 177.9
[M+K]+ 305.15136 170.7
[M+H-H2O]+ 249.18546 159.7
[M+HCOO]- 311.18640 182.9
[M+CH3COO]- 325.20205 202.6
[M+Na-2H]- 287.16287 165.7
[M]+ 266.18765 172.7
[M]- 266.18875 172.7
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