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

8
Annotation Hits: 496
References: 2210
Patents: 298.1205 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.12778	168.0
[M+Na]+	321.10972	174.9
[M-H]-	297.11322	176.1
[M+NH4]+	316.15432	182.2
[M+K]+	337.08366	171.1
[M+H-H2O]+	281.11776	160.9
[M+HCOO]-	343.11870	187.4
[M+CH3COO]-	357.13435	197.9
[M+Na-2H]-	319.09517	169.0
[M]+	298.11995	167.4
[M]-	298.12105	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe