CID 101429636

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C27H30O15
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C27H30O15/c28-6-12-17(33)20(36)22(38)26(40-12)15-11(32)5-10(31)14-19(35)16(27-23(39)21(37)18(34)13(7-29)41-27)24(42-25(14)15)8-1-3-9(30)4-2-8/h1-5,12-13,17-18,20-23,26-34,36-39H,6-7H2/t12-,13-,17-,18-,20+,21+,22-,23-,26+,27+/m1/s1
InChIKey
BQTKHKROBXTYBZ-OSJYNNEYSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.15845 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 231.3
[M+Na]+ 617.14767 235.5
[M-H]- 593.15117 226.7
[M+NH4]+ 612.19227 232.9
[M+K]+ 633.12161 232.4
[M+H-H2O]+ 577.15571 224.5
[M+HCOO]- 639.15665 234.9
[M+CH3COO]- 653.17230 239.0
[M+Na-2H]- 615.13312 255.3
[M]+ 594.15790 241.2
[M]- 594.15900 241.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.