PubChemLite - Neodiosmin (C28H32O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

InChI

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

InChIKey

VCCNKWWXYVWTLT-UHFFFAOYSA-N

Compound name

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-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.

Neodiosmin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe