CID 466077

Thannilignan

Structural Information

Molecular Formula

C₁₉H₂₂O₅

SMILES

COC1=CC(=C(C=C1)CC(CO)(C(=C)CC2=CC=C(C=C2)O)O)O

InChI

InChI=1S/C19H22O5/c1-13(9-14-3-6-16(21)7-4-14)19(23,12-20)11-15-5-8-17(24-2)10-18(15)22/h3-8,10,20-23H,1,9,11-12H2,2H3

InChIKey

UICXJFXGPMLFAQ-UHFFFAOYSA-N

Compound name

2-[(2-hydroxy-4-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]but-3-ene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 330.14673 Da
Monoisotopic Mass: 2.8
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]+	331.154006	177.8
[M+Na]+	353.135948	183.0
[M-H]-	329.139454	179.1
[M+NH4]+	348.180553	188.8
[M+K]+	369.109888	178.4
[M+H-H2O]+	313.143990	170.9
[M+HCOO]-	375.144931	193.0
[M+CH3COO]-	389.160581	201.9
[M+Na-2H]-	351.121396	179.2
[M]+	330.14618142	177.8
[M]-	330.14727858	177.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.