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]+ 375.18022 190.8
[M+Na]+ 397.16216 196.2
[M-H]- 373.16566 191.5
[M+NH4]+ 392.20676 202.7
[M+K]+ 413.13610 192.4
[M+H-H2O]+ 357.17020 185.6
[M+HCOO]- 419.17114 203.7
[M+CH3COO]- 433.18679 215.2
[M+Na-2H]- 395.14761 185.6
[M]+ 374.17239 193.9
[M]- 374.17349 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.