PubChemLite - (+)-syringaresinol (C22H26O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC

InChI

InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1

InChIKey

KOWMJRJXZMEZLD-HCIHMXRSSA-N

Compound name

4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

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]+	419.17006	195.0
[M+Na]+	441.15200	202.4
[M-H]-	417.15550	205.6
[M+NH4]+	436.19660	206.4
[M+K]+	457.12594	202.5
[M+H-H2O]+	401.16004	189.5
[M+HCOO]-	463.16098	211.3
[M+CH3COO]-	477.17663	223.6
[M+Na-2H]-	439.13745	192.4
[M]+	418.16223	202.9
[M]-	418.16333	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17006

195.0

[M+Na]+

441.15200

202.4

[M-H]-

417.15550

205.6

[M+NH4]+

436.19660

206.4

[M+K]+

457.12594

202.5

[M+H-H2O]+

401.16004

189.5

[M+HCOO]-

463.16098

211.3

[M+CH3COO]-

477.17663

223.6

[M+Na-2H]-

439.13745

192.4

[M]+

418.16223

202.9

[M]-

418.16333

202.9

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

(+)-syringaresinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe