CID 21676333

Epimesquitol-4alpha-ol 4-ethyl ether

Structural Information

Molecular Formula
C17H18O7
SMILES
CCO[C@H]1[C@H]([C@H](OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H18O7/c1-2-23-16-9-4-6-11(19)13(21)17(9)24-15(14(16)22)8-3-5-10(18)12(20)7-8/h3-7,14-16,18-22H,2H2,1H3/t14-,15+,16+/m0/s1
InChIKey
NQOFTXRHCNWFGZ-ARFHVFGLSA-N
Compound name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-ethoxy-3,4-dihydro-2H-chromene-3,7,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.10526 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11254 174.6
[M+Na]+ 357.09448 182.4
[M-H]- 333.09798 177.3
[M+NH4]+ 352.13908 185.2
[M+K]+ 373.06842 179.7
[M+H-H2O]+ 317.10252 167.6
[M+HCOO]- 379.10346 187.3
[M+CH3COO]- 393.11911 202.7
[M+Na-2H]- 355.07993 176.4
[M]+ 334.10471 175.4
[M]- 334.10581 175.4
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

No patent data available for this compound.