Isohydroxymatairesinol (C20H22O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C[C@@H]2[C@@H]([C@H](OC2=O)C3=CC(=C(C=C3)O)OC)CO)O

InChI

InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)22)7-13-14(10-21)19(27-20(13)24)12-4-6-16(23)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1

InChIKey

BTXZSJTULWTSJG-BIENJYKASA-N

Compound name

(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one

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]+	375.143846	185.0
[M+Na]+	397.125788	192.4
[M-H]-	373.129294	192.6
[M+NH4]+	392.170393	195.9
[M+K]+	413.099728	190.0
[M+H-H2O]+	357.133830	177.8
[M+HCOO]-	419.134771	202.5
[M+CH3COO]-	433.150421	212.6
[M+Na-2H]-	395.111236	183.1
[M]+	374.13602142	189.0
[M]-	374.13711858	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.143846

185.0

[M+Na]+

397.125788

192.4

[M-H]-

373.129294

192.6

[M+NH4]+

392.170393

195.9

[M+K]+

413.099728

190.0

[M+H-H2O]+

357.133830

177.8

[M+HCOO]-

419.134771

202.5

[M+CH3COO]-

433.150421

212.6

[M+Na-2H]-

395.111236

183.1

[M]+

374.13602142

189.0

[M]-

374.13711858

189.0

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

Isohydroxymatairesinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe