CID 163046860

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

Structural Information

Molecular Formula
C26H28O15
SMILES
C1[C@@]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O15/c27-6-16-19(32)21(34)22(35)23(40-16)18-15(41-25-24(36)26(37,7-28)8-38-25)5-14-17(20(18)33)12(31)4-13(39-14)9-1-2-10(29)11(30)3-9/h1-5,16,19,21-25,27-30,32-37H,6-8H2/t16-,19-,21+,22-,23+,24+,25+,26-/m1/s1
InChIKey
YXIOTWOIJIXKTK-RRMZAHTQSA-N
Compound name
7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(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

580.1428 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15008 228.3
[M+Na]+ 603.13202 233.0
[M-H]- 579.13552 225.4
[M+NH4]+ 598.17662 230.4
[M+K]+ 619.10596 232.5
[M+H-H2O]+ 563.14006 220.6
[M+HCOO]- 625.14100 232.4
[M+CH3COO]- 639.15665 236.5
[M+Na-2H]- 601.11747 247.9
[M]+ 580.14225 236.7
[M]- 580.14335 236.7
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.