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]+ 335.185276 176.0
[M+Na]+ 357.167218 181.6
[M-H]- 333.170724 178.9
[M+NH4]+ 352.211823 192.2
[M+K]+ 373.141158 179.5
[M+H-H2O]+ 317.175260 170.9
[M+HCOO]- 379.176201 193.6
[M+CH3COO]- 393.191851 211.2
[M+Na-2H]- 355.152666 173.5
[M]+ 334.17745142 180.0
[M]- 334.17854858 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.