CID 135437103

Chebi:81185

Structural Information

Molecular Formula
C18H24O4
SMILES
CC1=C(C(=O)C(=C(C1=O)O)OC)C/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C18H24O4/c1-11(2)7-6-8-12(3)9-10-14-13(4)15(19)17(21)18(22-5)16(14)20/h7,9,21H,6,8,10H2,1-5H3/b12-9+
InChIKey
JVLAJUCFVRPDAQ-FMIVXFBMSA-N
Compound name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.16745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.174726 169.7
[M+Na]+ 327.156668 177.0
[M-H]- 303.160174 172.0
[M+NH4]+ 322.201273 185.0
[M+K]+ 343.130608 173.3
[M+H-H2O]+ 287.164710 164.0
[M+HCOO]- 349.165651 188.0
[M+CH3COO]- 363.181301 207.6
[M+Na-2H]- 325.142116 166.3
[M]+ 304.16690142 173.2
[M]- 304.16799858 173.2
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

No patent data available for this compound.