CID 25080030

Refchem:916242

Structural Information

Molecular Formula
C26H28O14
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)CO)O)O)O)O
InChI
InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(36-9)40-24-18(32)15(8-27)38-26(24)39-23-19(33)16-13(30)6-12(29)7-14(16)37-22(23)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,15-,17-,18-,20+,21+,24+,25-,26-/m0/s1
InChIKey
NRVLSEXRPWZCQQ-OXKYUPSOSA-N
Compound name
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]oxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.1479 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.155176 232.5
[M+Na]+ 587.137118 236.9
[M-H]- 563.140624 229.3
[M+NH4]+ 582.181723 234.4
[M+K]+ 603.111058 236.7
[M+H-H2O]+ 547.145160 224.4
[M+HCOO]- 609.146101 236.3
[M+CH3COO]- 623.161751 240.4
[M+Na-2H]- 585.122566 251.4
[M]+ 564.14735142 241.5
[M]- 564.14844858 241.5
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.