Isoschaftoside 4'-o-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]+	727.208016	252.8
[M+Na]+	749.189958	256.2
[M-H]-	725.193464	248.7
[M+NH4]+	744.234563	254.4
[M+K]+	765.163898	254.4
[M+H-H2O]+	709.198000	249.5
[M+HCOO]-	771.198941	255.9
[M+CH3COO]-	785.214591	259.5
[M+Na-2H]-	747.175406	278.9
[M]+	726.20019142	262.3
[M]-	726.20128858	262.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.208016

252.8

[M+Na]+

749.189958

256.2

[M-H]-

725.193464

248.7

[M+NH4]+

744.234563

254.4

[M+K]+

765.163898

254.4

[M+H-H2O]+

709.198000

249.5

[M+HCOO]-

771.198941

255.9

[M+CH3COO]-

785.214591

259.5

[M+Na-2H]-

747.175406

278.9

[M]+

726.20019142

262.3

[M]-

726.20128858

262.3

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

Isoschaftoside 4'-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe