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 251.5
[M+Na]+ 705.20012 255.3
[M-H]- 681.20362 247.6
[M+NH4]+ 700.24472 252.9
[M+K]+ 721.17406 249.7
[M+H-H2O]+ 665.20816 244.7
[M+HCOO]- 727.20910 254.5
[M+CH3COO]- 741.22475 258.2
[M+Na-2H]- 703.18557 274.7
[M]+ 682.21035 260.3
[M]- 682.21145 260.3
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.