CID 6482077

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

Structural Information

Molecular Formula
C19H20O7
SMILES
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C19H20O7/c1-25-17-8-11(2-5-15(17)21)6-13-10-26-18(23)19(13,24)9-12-3-4-14(20)16(22)7-12/h2-5,7-8,13,20-22,24H,6,9-10H2,1H3/t13-,19-/m0/s1
InChIKey
MEVLRBXFFVIEBF-DJJJIMSYSA-N
Compound name
(3S,4S)-3-[(3,4-dihydroxyphenyl)methyl]-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.1209 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 180.3
[M+Na]+ 383.11012 187.9
[M-H]- 359.11362 186.6
[M+NH4]+ 378.15472 192.8
[M+K]+ 399.08406 185.1
[M+H-H2O]+ 343.11816 174.0
[M+HCOO]- 405.11910 196.7
[M+CH3COO]- 419.13475 205.8
[M+Na-2H]- 381.09557 180.6
[M]+ 360.12035 182.2
[M]- 360.12145 182.2
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.