PubChemLite - 3,5-di-o-methyl-8-prenylafzelechin-4beta-ol (C22H26O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)OC)[C@@H]([C@@H]([C@H](O2)C3=CC=C(C=C3)O)OC)O)C

InChI

InChI=1S/C22H26O6/c1-12(2)5-10-15-16(24)11-17(26-3)18-19(25)22(27-4)20(28-21(15)18)13-6-8-14(23)9-7-13/h5-9,11,19-20,22-25H,10H2,1-4H3/t19-,20+,22-/m0/s1

InChIKey

AKUNVGUOSVISDJ-VWPQPMDRSA-N

Compound name

(2R,3S,4S)-2-(4-hydroxyphenyl)-3,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-4,7-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]+	387.18022	193.0
[M+Na]+	409.16216	199.7
[M-H]-	385.16566	197.5
[M+NH4]+	404.20676	202.8
[M+K]+	425.13610	196.8
[M+H-H2O]+	369.17020	185.0
[M+HCOO]-	431.17114	206.0
[M+CH3COO]-	445.18679	218.7
[M+Na-2H]-	407.14761	191.6
[M]+	386.17239	195.9
[M]-	386.17349	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18022

193.0

[M+Na]+

409.16216

199.7

[M-H]-

385.16566

197.5

[M+NH4]+

404.20676

202.8

[M+K]+

425.13610

196.8

[M+H-H2O]+

369.17020

185.0

[M+HCOO]-

431.17114

206.0

[M+CH3COO]-

445.18679

218.7

[M+Na-2H]-

407.14761

191.6

[M]+

386.17239

195.9

[M]-

386.17349

195.9

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

3,5-di-o-methyl-8-prenylafzelechin-4beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe