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
2
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 236.7
[M+Na]+ 603.16842 241.3
[M-H]- 579.17192 233.5
[M+NH4]+ 598.21302 238.7
[M+K]+ 619.14236 240.9
[M+H-H2O]+ 563.17646 228.7
[M+HCOO]- 625.17740 240.5
[M+CH3COO]- 639.19305 244.5
[M+Na-2H]- 601.15387 255.8
[M]+ 580.17865 245.8
[M]- 580.17975 245.8
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.