CID 162972958

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C26H28O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C26H28O15/c1-8-17(31)20(34)22(36)26(38-8)39-10-5-13(29)16-15(6-10)40-23(9-2-3-11(27)12(28)4-9)24(19(16)33)41-25-21(35)18(32)14(30)7-37-25/h2-6,8,14,17-18,20-22,25-32,34-36H,7H2,1H3/t8-,14+,17-,18-,20+,21+,22+,25-,26-/m0/s1
InChIKey
LKCWNKWQDHJLCT-OAQZHQCOSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1428 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15008 231.7
[M+Na]+ 603.13202 235.6
[M-H]- 579.13552 227.2
[M+NH4]+ 598.17662 233.1
[M+K]+ 619.10596 231.8
[M+H-H2O]+ 563.14006 224.5
[M+HCOO]- 625.14100 235.1
[M+CH3COO]- 639.15665 239.3
[M+Na-2H]- 601.11747 254.7
[M]+ 580.14225 241.2
[M]- 580.14335 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

literature stripe

Patent stripe

No patent data available for this compound.