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]+ 305.17473 169.7
[M+Na]+ 327.15667 177.0
[M-H]- 303.16017 172.0
[M+NH4]+ 322.20127 185.0
[M+K]+ 343.13061 173.3
[M+H-H2O]+ 287.16471 164.0
[M+HCOO]- 349.16565 188.0
[M+CH3COO]- 363.18130 207.6
[M+Na-2H]- 325.14212 166.3
[M]+ 304.16690 173.2
[M]- 304.16800 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.