CID 118753049

Chembl3526455

Structural Information

Molecular Formula
C31H38O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O
InChI
InChI=1S/C31H38O17/c1-12-21(34)24(37)26(39)30(45-12)44-11-19-22(35)25(38)27(40)31(47-19)48-29-23(36)20-15(33)9-14(43-7-6-32)10-18(20)46-28(29)13-4-5-16(41-2)17(8-13)42-3/h4-5,8-10,12,19,21-22,24-27,30-35,37-40H,6-7,11H2,1-3H3/t12-,19+,21-,22+,24+,25-,26+,27+,30+,31-/m0/s1
InChIKey
LSKYIKYUCVNIEI-MVXJRKCZSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.2109 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.21818 250.0
[M+Na]+ 705.20012 250.6
[M+NH4]+ 700.24472 249.9
[M+K]+ 721.17406 256.0
[M-H]- 681.20362 243.8
[M+Na-2H]- 703.18557 269.4
[M]+ 682.21035 248.1
[M]- 682.21145 248.1
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.