PubChemLite - Diosmin (C28H32O15)

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(=C(C=C5)OC)O)O)O)O)O)O)O)O

InChI

InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

InChIKey

GZSOSUNBTXMUFQ-YFAPSIMESA-N

Compound name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-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]+	609.18141	236.7
[M+Na]+	631.16335	237.3
[M+NH4]+	626.20795	236.5
[M+K]+	647.13729	242.9
[M-H]-	607.16685	230.1
[M+Na-2H]-	629.14880	255.5
[M]+	608.17358	234.6
[M]-	608.17468	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

236.7

[M+Na]+

631.16335

237.3

[M+NH4]+

626.20795

236.5

[M+K]+

647.13729

242.9

[M-H]-

607.16685

230.1

[M+Na-2H]-

629.14880

255.5

[M]+

608.17358

234.6

[M]-

608.17468

234.6

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

Diosmin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe