CID 25879063

31858-65-8

Structural Information

Molecular Formula
C16H18O6
SMILES
CC1=C2COC(=O)C2=C(C(=C1O)C/C=C(\C)/CCC(=O)O)O
InChI
InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+
InChIKey
MHSRNZSBNXFMLF-FPYGCLRLSA-N
Compound name
(E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

2
Patents

306.11035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11763 168.7
[M+Na]+ 329.09957 176.4
[M-H]- 305.10307 170.3
[M+NH4]+ 324.14417 183.6
[M+K]+ 345.07351 173.6
[M+H-H2O]+ 289.10761 164.1
[M+HCOO]- 351.10855 184.2
[M+CH3COO]- 365.12420 200.7
[M+Na-2H]- 327.08502 167.3
[M]+ 306.10980 171.6
[M]- 306.11090 171.6
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.