CID 74083657

Lyoniresinol 9'-sulfate

Structural Information

Molecular Formula
C22H28O11S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.13522 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.14250 212.7
[M+Na]+ 523.12444 221.4
[M+NH4]+ 518.16904 214.7
[M+K]+ 539.09838 218.0
[M-H]- 499.12794 211.3
[M+Na-2H]- 521.10989 212.6
[M]+ 500.13467 213.6
[M]- 500.13577 213.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.