PubChemLite - Chembl4781017 (C30H26O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1)/C=C/C2=CC3=C(C=C2)O[C@@H]([C@H]3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)OC

InChI

InChI=1S/C30H26O6/c1-34-25-11-19(12-26(17-25)35-2)4-3-18-5-10-28-27(13-18)29(21-14-23(32)16-24(33)15-21)30(36-28)20-6-8-22(31)9-7-20/h3-17,29-33H,1-2H3/b4-3+/t29-,30+/m0/s1

InChIKey

XQBXANZIFQWJMH-NRNDYIJXSA-N

Compound name

5-[(2S,3S)-5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Related CIDs

2D Structure

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]+	483.18022	218.5
[M+Na]+	505.16216	225.6
[M-H]-	481.16566	229.8
[M+NH4]+	500.20676	225.1
[M+K]+	521.13610	220.5
[M+H-H2O]+	465.17020	208.5
[M+HCOO]-	527.17114	234.2
[M+CH3COO]-	541.18679	226.5
[M+Na-2H]-	503.14761	215.8
[M]+	482.17239	221.7
[M]-	482.17349	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18022

218.5

[M+Na]+

505.16216

225.6

[M-H]-

481.16566

229.8

[M+NH4]+

500.20676

225.1

[M+K]+

521.13610

220.5

[M+H-H2O]+

465.17020

208.5

[M+HCOO]-

527.17114

234.2

[M+CH3COO]-

541.18679

226.5

[M+Na-2H]-

503.14761

215.8

[M]+

482.17239

221.7

[M]-

482.17349

221.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl4781017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe