CID 46173940

Chebi:174768

Structural Information

Molecular Formula
C17H22O4
SMILES
CC(=CCC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)C
InChI
InChI=1S/C17H22O4/c1-11(2)5-4-6-12(3)7-8-13-9-14(17(20)21)10-15(18)16(13)19/h5,7,9-10,18-19H,4,6,8H2,1-3H3,(H,20,21)/b12-7+
InChIKey
GJZLZMVQYJZMIO-KPKJPENVSA-N
Compound name
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.1518 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15908 170.8
[M+Na]+ 313.14102 179.8
[M+NH4]+ 308.18562 175.1
[M+K]+ 329.11496 175.7
[M-H]- 289.14452 169.0
[M+Na-2H]- 311.12647 171.7
[M]+ 290.15125 171.1
[M]- 290.15235 171.1
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

patents stripe