CID 5289278

6-(2,3,4,5,6,7-hexahydro-2,4,4-trimethyl-1-metyleneinden-2-yl)-3-methylhexa-2,4-dienoic acid

Structural Information

Molecular Formula
C20H28O2
SMILES
C/C(=C\C(=O)O)/C=C/C[C@@]1(CC2=C(C1=C)CCCC2(C)C)C
InChI
InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1
InChIKey
HEVXQLBAMFMFKU-IAZPEVBMSA-N
Compound name
(2E,4E)-3-methyl-6-[(2R)-2,7,7-trimethyl-3-methylidene-1,4,5,6-tetrahydroinden-2-yl]hexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.216196 173.8
[M+Na]+ 323.198138 179.9
[M-H]- 299.201644 176.1
[M+NH4]+ 318.242743 195.5
[M+K]+ 339.172078 174.3
[M+H-H2O]+ 283.206180 170.2
[M+HCOO]- 345.207121 188.5
[M+CH3COO]- 359.222771 204.1
[M+Na-2H]- 321.183586 171.9
[M]+ 300.20837142 171.4
[M]- 300.20946858 171.4
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.