CID 9841162

Isotaxiresinol

Structural Information

Molecular Formula
C19H22O6
SMILES
COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1
InChIKey
GQLVRVYXAHDDLB-PJFSTRORSA-N
Compound name
4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

346.14163 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.148906 179.7
[M+Na]+ 369.130848 186.6
[M-H]- 345.134354 181.2
[M+NH4]+ 364.175453 191.1
[M+K]+ 385.104788 181.9
[M+H-H2O]+ 329.138890 172.7
[M+HCOO]- 391.139831 192.4
[M+CH3COO]- 405.155481 205.8
[M+Na-2H]- 367.116296 179.6
[M]+ 346.14108142 178.9
[M]- 346.14217858 178.9
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.