PubChemLite - Lyoniresinol 9'-sulfate (C22H28O11S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COS(=O)(=O)O

InChI

InChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)

InChIKey

RRBNWWDPKOJFOA-UHFFFAOYSA-N

Compound name

[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate

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]+	501.14250	208.3
[M+Na]+	523.12444	213.3
[M-H]-	499.12794	210.3
[M+NH4]+	518.16904	213.8
[M+K]+	539.09838	212.4
[M+H-H2O]+	483.13248	200.4
[M+HCOO]-	545.13342	215.7
[M+CH3COO]-	559.14907	234.5
[M+Na-2H]-	521.10989	208.1
[M]+	500.13467	218.5
[M]-	500.13577	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.14250

208.3

[M+Na]+

523.12444

213.3

[M-H]-

499.12794

210.3

[M+NH4]+

518.16904

213.8

[M+K]+

539.09838

212.4

[M+H-H2O]+

483.13248

200.4

[M+HCOO]-

545.13342

215.7

[M+CH3COO]-

559.14907

234.5

[M+Na-2H]-

521.10989

208.1

[M]+

500.13467

218.5

[M]-

500.13577

218.5

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

Lyoniresinol 9'-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe