PubChemLite - (2s,3s)-trans-delta-viniferin (C28H22O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O

InChI

InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1

InChIKey

LILPTCHQLRKZNG-LPGNHZEISA-N

Compound name

5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]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]+	455.14891	208.9
[M+Na]+	477.13085	216.2
[M-H]-	453.13435	218.1
[M+NH4]+	472.17545	215.5
[M+K]+	493.10479	210.0
[M+H-H2O]+	437.13889	200.1
[M+HCOO]-	499.13983	222.4
[M+CH3COO]-	513.15548	216.6
[M+Na-2H]-	475.11630	206.8
[M]+	454.14108	208.4
[M]-	454.14218	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.14891

208.9

[M+Na]+

477.13085

216.2

[M-H]-

453.13435

218.1

[M+NH4]+

472.17545

215.5

[M+K]+

493.10479

210.0

[M+H-H2O]+

437.13889

200.1

[M+HCOO]-

499.13983

222.4

[M+CH3COO]-

513.15548

216.6

[M+Na-2H]-

475.11630

206.8

[M]+

454.14108

208.4

[M]-

454.14218

208.4

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

(2s,3s)-trans-delta-viniferin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe