CID 443023

(+)-syringaresinol

Structural Information

Molecular Formula
C22H26O8
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

compound 2d structure
3
Annotation Hits

190
References

2094
Patents

418.16278 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.