PubChemLite - Rhoifolin 4-glucoside (C33H40O19)

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)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3

InChIKey

PTKZEWKSNFRXLZ-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-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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]+	741.22368	257.9
[M+Na]+	763.20562	258.2
[M+NH4]+	758.25022	258.0
[M+K]+	779.17956	265.2
[M-H]-	739.20912	252.1
[M+Na-2H]-	761.19107	279.3
[M]+	740.21585	256.4
[M]-	740.21695	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.22368

257.9

[M+Na]+

763.20562

258.2

[M+NH4]+

758.25022

258.0

[M+K]+

779.17956

265.2

[M-H]-

739.20912

252.1

[M+Na-2H]-

761.19107

279.3

[M]+

740.21585

256.4

[M]-

740.21695

256.4

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

Rhoifolin 4-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe