CID 100978778

3-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one

Structural Information

Molecular Formula
C28H32O18
SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O)O
InChI
InChI=1S/C28H32O18/c1-41-12-5-11-15(18(35)16(12)33)19(36)26(24(42-11)8-2-3-9(31)10(32)4-8)46-28-23(40)21(38)25(14(7-30)44-28)45-27-22(39)20(37)17(34)13(6-29)43-27/h2-5,13-14,17,20-23,25,27-35,37-40H,6-7H2,1H3/t13-,14-,17-,20+,21-,22-,23-,25-,27+,28+/m1/s1
InChIKey
MUROWDSEICASRU-ZJJAXKQYSA-N
Compound name
3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.1589 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.16618 241.6
[M+Na]+ 679.14812 245.3
[M-H]- 655.15162 237.5
[M+NH4]+ 674.19272 243.1
[M+K]+ 695.12206 241.6
[M+H-H2O]+ 639.15616 235.8
[M+HCOO]- 701.15710 244.8
[M+CH3COO]- 715.17275 248.8
[M+Na-2H]- 677.13357 265.3
[M]+ 656.15835 249.7
[M]- 656.15945 249.7
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.