CID 154814068

Chebi:167389

Structural Information

Molecular Formula
C21H26O6
SMILES
CC1=C2COC(=O)C2=C(C(=C1O)C/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O
InChI
InChI=1S/C21H26O6/c1-12(5-4-6-13(2)8-10-17(22)23)7-9-15-19(24)14(3)16-11-27-21(26)18(16)20(15)25/h6-7,24-25H,4-5,8-11H2,1-3H3,(H,22,23)/b12-7+,13-6+
InChIKey
LFMVGCLSSWANEO-GTAKWKLUSA-N
Compound name
(4E,8E)-10-(4,6-dihydroxy-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

0
References

0
Patents

374.17294 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.180216 190.8
[M+Na]+ 397.162158 196.2
[M-H]- 373.165664 191.5
[M+NH4]+ 392.206763 202.7
[M+K]+ 413.136098 192.4
[M+H-H2O]+ 357.170200 185.6
[M+HCOO]- 419.171141 203.7
[M+CH3COO]- 433.186791 215.2
[M+Na-2H]- 395.147606 185.6
[M]+ 374.17239142 193.9
[M]- 374.17348858 193.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.