CID 44259902

6,8-dimethoxy-2,3-trans-2-(4-hydroxy-2,3-dimethoxyphenyl)-9-(5-hydroxy-2-methoxyphenyl)-3-hydroxymethyl-2,3-dihydro-7h-1,4-dioxono[2,3-h]chromene-7-one

Structural Information

Molecular Formula
C29H28O12
SMILES
COC1=C(C=C(C=C1)O)C2=C(C(=O)C3=C(C=C4C(=C3O2)O[C@H]([C@@H](O4)CO)C5=C(C(=C(C=C5)O)OC)OC)OC)OC
InChI
InChI=1S/C29H28O12/c1-34-17-9-6-13(31)10-15(17)25-29(38-5)22(33)21-18(35-2)11-19-27(28(21)41-25)40-23(20(12-30)39-19)14-7-8-16(32)26(37-4)24(14)36-3/h6-11,20,23,30-32H,12H2,1-5H3/t20-,23-/m0/s1
InChIKey
DVLWVYIZRZIYQB-REWPJTCUSA-N
Compound name
(2S,3S)-2-(4-hydroxy-2,3-dimethoxyphenyl)-9-(5-hydroxy-2-methoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1581 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.16538 237.5
[M+Na]+ 591.14732 245.2
[M-H]- 567.15082 248.3
[M+NH4]+ 586.19192 237.3
[M+K]+ 607.12126 249.2
[M+H-H2O]+ 551.15536 224.8
[M+HCOO]- 613.15630 247.6
[M+CH3COO]- 627.17195 256.7
[M+Na-2H]- 589.13277 237.2
[M]+ 568.15755 250.7
[M]- 568.15865 250.7
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.