CID 169501944

Diosmin metabolite i

Structural Information

Molecular Formula
C27H32O14
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=C(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H32O14/c1-10-20(30)22(32)24(34)26(38-10)37-9-19-21(31)23(33)25(35)27(41-19)39-12-6-14(28)13-8-17(40-18(13)7-12)11-3-4-16(36-2)15(29)5-11/h3-8,10,19-35H,9H2,1-2H3/t10-,19+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
JYIYMIHKVQPEDW-GPAYOWEBSA-N
Compound name
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-benzofuran-6-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1792 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18648 233.3
[M+Na]+ 603.16842 234.4
[M+NH4]+ 598.21302 233.1
[M+K]+ 619.14236 239.0
[M-H]- 579.17192 226.7
[M+Na-2H]- 601.15387 247.6
[M]+ 580.17865 231.1
[M]- 580.17975 231.1
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.