CID 169502104

Diosmin metabolite j

Structural Information

Molecular Formula
C27H30O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=CC=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-3-2-4-12(28)5-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
RNDRVMFKLNJWFW-SLNHTJRHSA-N
Compound name
5-hydroxy-2-(3-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1636 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 232.0
[M+Na]+ 601.15282 232.5
[M+NH4]+ 596.19742 231.7
[M+K]+ 617.12676 238.1
[M-H]- 577.15632 225.2
[M+Na-2H]- 599.13827 250.3
[M]+ 578.16305 229.7
[M]- 578.16415 229.7
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.