CID 6444702

2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, ethyl ester, (z,e)-(+-)-

Structural Information

Molecular Formula
C17H24O4
SMILES
CCOC(=O)/C=C(/C)\C=C\C1(C(=CC(=O)CC1(C)C)C)O
InChI
InChI=1S/C17H24O4/c1-6-21-15(19)9-12(2)7-8-17(20)13(3)10-14(18)11-16(17,4)5/h7-10,20H,6,11H2,1-5H3/b8-7+,12-9-
InChIKey
XCGJMMCHEDXHTP-GHYOLMRSSA-N
Compound name
ethyl (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16745 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.174726 164.6
[M+Na]+ 315.156668 171.6
[M-H]- 291.160174 166.8
[M+NH4]+ 310.201273 184.0
[M+K]+ 331.130608 169.0
[M+H-H2O]+ 275.164710 161.2
[M+HCOO]- 337.165651 181.9
[M+CH3COO]- 351.181301 200.9
[M+Na-2H]- 313.142116 165.2
[M]+ 292.16690142 166.4
[M]- 292.16799858 166.4
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.