CID 6482075

(3s,4s)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-tetrahydrofuran-2-one

Structural Information

Molecular Formula
C20H22O7
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)O)O)OC
InChI
InChI=1S/C20H22O7/c1-25-17-6-4-12(9-18(17)26-2)7-14-11-27-19(23)20(14,24)10-13-3-5-15(21)16(22)8-13/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1
InChIKey
ICLKSXRVILEJPK-XOBRGWDASA-N
Compound name
(3S,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.13657 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14385 184.1
[M+Na]+ 397.12579 191.7
[M-H]- 373.12929 191.6
[M+NH4]+ 392.17039 196.7
[M+K]+ 413.09973 189.5
[M+H-H2O]+ 357.13383 177.4
[M+HCOO]- 419.13477 201.6
[M+CH3COO]- 433.15042 210.7
[M+Na-2H]- 395.11124 184.4
[M]+ 374.13602 188.0
[M]- 374.13712 188.0
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.