CID 118753210

Chembl3526995

Structural Information

Molecular Formula
C30H36O17
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)O)O)O)O)O)O)O
InChI
InChI=1S/C30H36O17/c1-11-20(34)23(37)25(39)29(44-11)43-10-18-21(35)24(38)26(40)30(46-18)47-28-22(36)19-15(33)8-13(42-6-5-31)9-17(19)45-27(28)12-3-4-16(41-2)14(32)7-12/h3-4,7-9,11,18,20-21,23-26,29-35,37-40H,5-6,10H2,1-2H3/t11-,18+,20-,21+,23+,24-,25+,26+,29+,30-/m0/s1
InChIKey
DDJWGUBUBAQMLH-YYWMDQEHSA-N
Compound name
5-hydroxy-7-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-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

668.19525 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.20253 245.9
[M+Na]+ 691.18447 246.6
[M+NH4]+ 686.22907 245.9
[M+K]+ 707.15841 252.1
[M-H]- 667.18797 239.7
[M+Na-2H]- 689.16992 265.4
[M]+ 668.19470 244.1
[M]- 668.19580 244.1
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.