PubChemLite - Isoschaftoside (C26H28O14)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

InChIKey

OVMFOVNOXASTPA-VYUBKLCTSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-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]+	565.15518	227.6
[M+Na]+	587.13712	231.8
[M-H]-	563.14062	222.9
[M+NH4]+	582.18172	229.2
[M+K]+	603.11106	228.7
[M+H-H2O]+	547.14516	220.3
[M+HCOO]-	609.14610	231.3
[M+CH3COO]-	623.16175	235.5
[M+Na-2H]-	585.12257	251.1
[M]+	564.14735	237.8
[M]-	564.14845	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15518

227.6

[M+Na]+

587.13712

231.8

[M-H]-

563.14062

222.9

[M+NH4]+

582.18172

229.2

[M+K]+

603.11106

228.7

[M+H-H2O]+

547.14516

220.3

[M+HCOO]-

609.14610

231.3

[M+CH3COO]-

623.16175

235.5

[M+Na-2H]-

585.12257

251.1

[M]+

564.14735

237.8

[M]-

564.14845

237.8

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

Isoschaftoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe