CID 25080028

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

Structural Information

Molecular Formula
C26H28O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O
InChI
InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(37-8)41-24-18(33)15(7-27)39-26(24)40-23-19(34)16-13(31)5-10(28)6-14(16)38-22(23)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,15-,17-,18-,20+,21+,24+,25-,26-/m0/s1
InChIKey
XEVCYXAGQGYIRG-NEICZGRHSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1428 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15008 233.5
[M+Na]+ 603.13202 237.9
[M-H]- 579.13552 230.4
[M+NH4]+ 598.17662 235.5
[M+K]+ 619.10596 237.8
[M+H-H2O]+ 563.14006 226.1
[M+HCOO]- 625.14100 237.3
[M+CH3COO]- 639.15665 241.4
[M+Na-2H]- 601.11747 252.8
[M]+ 580.14225 242.2
[M]- 580.14335 242.2
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.