PubChemLite - Isoschaftoside 4'-glucoside (C32H38O19)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6C(C(C(C(O6)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2

InChIKey

JUJNPKAGUBZERG-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(3,4,5-trihydroxyoxan-2-yl)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]+	727.20802	252.2
[M+Na]+	749.18996	252.5
[M+NH4]+	744.23456	252.4
[M+K]+	765.16390	259.8
[M-H]-	725.19346	246.4
[M+Na-2H]-	747.17541	273.9
[M]+	726.20019	250.7
[M]-	726.20129	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.20802

252.2

[M+Na]+

749.18996

252.5

[M+NH4]+

744.23456

252.4

[M+K]+

765.16390

259.8

[M-H]-

725.19346

246.4

[M+Na-2H]-

747.17541

273.9

[M]+

726.20019

250.7

[M]-

726.20129

250.7

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

Isoschaftoside 4'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe