PubChemLite - Chembl4213390 (C28H22O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O

InChI

InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+/t27-,28+/m1/s1

InChIKey

VJVQHVVOEFJLIO-YVYUXZJTSA-N

Compound name

4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-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]+	471.14385	211.9
[M+Na]+	493.12579	219.1
[M-H]-	469.12929	220.2
[M+NH4]+	488.17039	217.2
[M+K]+	509.09973	213.5
[M+H-H2O]+	453.13383	203.3
[M+HCOO]-	515.13477	223.9
[M+CH3COO]-	529.15042	219.1
[M+Na-2H]-	491.11124	209.0
[M]+	470.13602	211.6
[M]-	470.13712	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14385

211.9

[M+Na]+

493.12579

219.1

[M-H]-

469.12929

220.2

[M+NH4]+

488.17039

217.2

[M+K]+

509.09973

213.5

[M+H-H2O]+

453.13383

203.3

[M+HCOO]-

515.13477

223.9

[M+CH3COO]-

529.15042

219.1

[M+Na-2H]-

491.11124

209.0

[M]+

470.13602

211.6

[M]-

470.13712

211.6

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

Chembl4213390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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