CID 11773212

Isohydroxymatairesinol

Structural Information

Molecular Formula
C20H22O7
SMILES
COC1=C(C=CC(=C1)C[C@@H]2[C@@H]([C@H](OC2=O)C3=CC(=C(C=C3)O)OC)CO)O
InChI
InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)22)7-13-14(10-21)19(27-20(13)24)12-4-6-16(23)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1
InChIKey
BTXZSJTULWTSJG-BIENJYKASA-N
Compound name
(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

374.13657 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14385 187.5
[M+Na]+ 397.12579 199.1
[M+NH4]+ 392.17039 192.4
[M+K]+ 413.09973 196.7
[M-H]- 373.12929 191.4
[M+Na-2H]- 395.11124 190.9
[M]+ 374.13602 190.0
[M]- 374.13712 190.0
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