CID 50993829

(7r)-7-hydroxytaxiresinol

Structural Information

Molecular Formula
C19H22O7
SMILES
COC1=C(C=CC(=C1)[C@@H]([C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C19H22O7/c1-25-17-7-10(2-5-15(17)22)18(24)13-9-26-19(12(13)8-20)11-3-4-14(21)16(23)6-11/h2-7,12-13,18-24H,8-9H2,1H3/t12-,13-,18-,19+/m0/s1
InChIKey
PMALFGMVFUCPMK-BIPCEHGGSA-N
Compound name
4-[(2S,3R,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.13657 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14385 182.2
[M+Na]+ 385.12579 187.6
[M-H]- 361.12929 186.9
[M+NH4]+ 380.17039 191.8
[M+K]+ 401.09973 185.0
[M+H-H2O]+ 345.13383 175.4
[M+HCOO]- 407.13477 195.9
[M+CH3COO]- 421.15042 205.9
[M+Na-2H]- 383.11124 179.5
[M]+ 362.13602 181.9
[M]- 362.13712 181.9
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

No patent data available for this compound.