CID 54322089

4-hydroxyenterodiol

Structural Information

Molecular Formula
C18H22O5
SMILES
C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=C(C=C2)O)O)CO
InChI
InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)8-12)15(11-20)7-13-4-5-17(22)18(23)9-13/h1-5,8-9,14-15,19-23H,6-7,10-11H2
InChIKey
SSJFHTSLUHPBHD-UHFFFAOYSA-N
Compound name
4-[2,3-bis(hydroxymethyl)-4-(3-hydroxyphenyl)butyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

318.14673 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15401 176.3
[M+Na]+ 341.13595 186.6
[M+NH4]+ 336.18055 181.3
[M+K]+ 357.10989 182.4
[M-H]- 317.13945 176.9
[M+Na-2H]- 339.12140 180.2
[M]+ 318.14618 177.6
[M]- 318.14728 177.6
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