CID 101673968

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

Structural Information

Molecular Formula
C35H44O22
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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C35H44O22/c1-10-20(38)25(43)28(46)33(52-10)51-9-18-23(41)27(45)30(48)35(56-18)57-32-24(42)19-13(37)6-12(53-34-29(47)26(44)22(40)17(8-36)55-34)7-14(19)54-31(32)11-4-15(49-2)21(39)16(5-11)50-3/h4-7,10,17-18,20,22-23,25-30,33-41,43-48H,8-9H2,1-3H3/t10-,17+,18+,20-,22+,23+,25+,26-,27-,28+,29+,30+,33+,34+,35-/m0/s1
InChIKey
AKOYMFNXEITYAK-HYTQMLHASA-N
Compound name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

0
References

0
Patents

816.2324 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.23968 270.0
[M+Na]+ 839.22162 273.4
[M-H]- 815.22512 267.1
[M+NH4]+ 834.26622 271.7
[M+K]+ 855.19556 269.6
[M+H-H2O]+ 799.22966 268.0
[M+HCOO]- 861.23060 272.9
[M+CH3COO]- 875.24625 276.1
[M+Na-2H]- 837.20707 296.4
[M]+ 816.23185 278.4
[M]- 816.23295 278.4
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.