CID 114739

Enterolactone

Structural Information

Molecular Formula
C18H18O4
SMILES
C1[C@H]([C@@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O
InChI
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1
InChIKey
HVDGDHBAMCBBLR-PBHICJAKSA-N
Compound name
(3S,4S)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

498
References

2144
Patents

298.1205 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.127776 168.0
[M+Na]+ 321.109718 174.9
[M-H]- 297.113224 176.1
[M+NH4]+ 316.154323 182.2
[M+K]+ 337.083658 171.1
[M+H-H2O]+ 281.117760 160.9
[M+HCOO]- 343.118701 187.4
[M+CH3COO]- 357.134351 197.9
[M+Na-2H]- 319.095166 169.0
[M]+ 298.11995142 167.4
[M]- 298.12104858 167.4
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

patents stripe