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]+ 301.21620 173.8
[M+Na]+ 323.19814 179.9
[M-H]- 299.20164 176.1
[M+NH4]+ 318.24274 195.5
[M+K]+ 339.17208 174.3
[M+H-H2O]+ 283.20618 170.2
[M+HCOO]- 345.20712 188.5
[M+CH3COO]- 359.22277 204.1
[M+Na-2H]- 321.18359 171.9
[M]+ 300.20837 171.4
[M]- 300.20947 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.