CID 5466577

2-cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (e,e)-

Structural Information

Molecular Formula
C19H26O5
SMILES
CCOC(=O)/C=C(\C)/C=C/C1=C(C(=O)CCC1(C)C(=O)OCC)C
InChI
InChI=1S/C19H26O5/c1-6-23-17(21)12-13(3)8-9-15-14(4)16(20)10-11-19(15,5)18(22)24-7-2/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+,13-12+
InChIKey
LJFKVEUPUJOZIB-AFAJWACHSA-N
Compound name
ethyl 2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.178 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.18528 176.0
[M+Na]+ 357.16722 181.6
[M-H]- 333.17072 178.9
[M+NH4]+ 352.21182 192.2
[M+K]+ 373.14116 179.5
[M+H-H2O]+ 317.17526 170.9
[M+HCOO]- 379.17620 193.6
[M+CH3COO]- 393.19185 211.2
[M+Na-2H]- 355.15267 173.5
[M]+ 334.17745 180.0
[M]- 334.17855 180.0
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.