CID 129907483

Difenneolignan b

Structural Information

Molecular Formula
C19H22O9
SMILES
COC1=C(C=CC(=C1)[C@@H]([C@H](CO)OC2=C(C=C(C=C2O)C(=O)CCO)O)O)O
InChI
InChI=1S/C19H22O9/c1-27-16-8-10(2-3-13(16)23)18(26)17(9-21)28-19-14(24)6-11(7-15(19)25)12(22)4-5-20/h2-3,6-8,17-18,20-21,23-26H,4-5,9H2,1H3/t17-,18-/m0/s1
InChIKey
JKDXWAKEKRJBQY-ROUUACIJSA-N
Compound name
1-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dihydroxyphenyl]-3-hydroxypropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.12637 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13365 187.2
[M+Na]+ 417.11559 191.0
[M-H]- 393.11909 186.1
[M+NH4]+ 412.16019 193.8
[M+K]+ 433.08953 189.3
[M+H-H2O]+ 377.12363 179.4
[M+HCOO]- 439.12457 199.3
[M+CH3COO]- 453.14022 211.7
[M+Na-2H]- 415.10104 183.4
[M]+ 394.12582 189.3
[M]- 394.12692 189.3
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.