Diosmin metabolite j (C27H30O14)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	579.170876	233.7
[M+Na]+	601.152818	237.6
[M-H]-	577.156324	229.0
[M+NH4]+	596.197423	235.1
[M+K]+	617.126758	233.5
[M+H-H2O]+	561.160860	225.7
[M+HCOO]-	623.161801	237.0
[M+CH3COO]-	637.177451	241.2
[M+Na-2H]-	599.138266	256.4
[M]+	578.16305142	243.5
[M]-	578.16414858	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.170876

233.7

[M+Na]+

601.152818

237.6

[M-H]-

577.156324

229.0

[M+NH4]+

596.197423

235.1

[M+K]+

617.126758

233.5

[M+H-H2O]+

561.160860

225.7

[M+HCOO]-

623.161801

237.0

[M+CH3COO]-

637.177451

241.2

[M+Na-2H]-

599.138266

256.4

[M]+

578.16305142

243.5

[M]-

578.16414858

243.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Diosmin metabolite j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe