CID 45782899

Chebi:167390

Structural Information

Molecular Formula
C22H28O6
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O
InChI
InChI=1S/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h7-8,25H,5-6,9-12H2,1-4H3,(H,23,24)/b13-8+,14-7+
InChIKey
NEGCNVRPGPHOAR-CCLLZULESA-N
Compound name
(4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

388.1886 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.19588 194.4
[M+Na]+ 411.17782 202.0
[M+NH4]+ 406.22242 197.5
[M+K]+ 427.15176 200.2
[M-H]- 387.18132 193.2
[M+Na-2H]- 409.16327 191.5
[M]+ 388.18805 194.5
[M]- 388.18915 194.5
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