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

literature stripe

Patent stripe

patents stripe