Diosmin metabolite i (C27H32O14)

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=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

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]+	581.186476	236.7
[M+Na]+	603.168418	241.3
[M-H]-	579.171924	233.5
[M+NH4]+	598.213023	238.7
[M+K]+	619.142358	240.9
[M+H-H2O]+	563.176460	228.7
[M+HCOO]-	625.177401	240.5
[M+CH3COO]-	639.193051	244.5
[M+Na-2H]-	601.153866	255.8
[M]+	580.17865142	245.8
[M]-	580.17974858	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.186476

236.7

[M+Na]+

603.168418

241.3

[M-H]-

579.171924

233.5

[M+NH4]+

598.213023

238.7

[M+K]+

619.142358

240.9

[M+H-H2O]+

563.176460

228.7

[M+HCOO]-

625.177401

240.5

[M+CH3COO]-

639.193051

244.5

[M+Na-2H]-

601.153866

255.8

[M]+

580.17865142

245.8

[M]-

580.17974858

245.8

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

Diosmin metabolite i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe