PubChemLite - Schaftoside (C26H28O14)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

InChI

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

InChIKey

MMDUKUSNQNWVET-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(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	226.3
[M+Na]+	587.13712	226.9
[M+NH4]+	582.18172	226.1
[M+K]+	603.11106	232.8
[M-H]-	563.14062	219.6
[M+Na-2H]-	585.12257	244.9
[M]+	564.14735	224.1
[M]-	564.14845	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15518

226.3

[M+Na]+

587.13712

226.9

[M+NH4]+

582.18172

226.1

[M+K]+

603.11106

232.8

[M-H]-

563.14062

219.6

[M+Na-2H]-

585.12257

244.9

[M]+

564.14735

224.1

[M]-

564.14845

224.1

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

Schaftoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe