Isofraxoside (C16H18O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)13(22)15(7)26-16-12(21)11(20)10(19)8(5-17)24-16/h2-4,8,10-12,16-17,19-22H,5H2,1H3/t8-,10-,11+,12-,16+/m1/s1

InChIKey

RVWWDDKOKZXKCJ-ZOLYHUHESA-N

Compound name

8-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-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]+	371.097276	178.9
[M+Na]+	393.079218	186.5
[M-H]-	369.082724	182.3
[M+NH4]+	388.123823	186.4
[M+K]+	409.053158	187.0
[M+H-H2O]+	353.087260	171.3
[M+HCOO]-	415.088201	190.1
[M+CH3COO]-	429.103851	209.4
[M+Na-2H]-	391.064666	181.0
[M]+	370.08945142	182.8
[M]-	370.09054858	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.097276

178.9

[M+Na]+

393.079218

186.5

[M-H]-

369.082724

182.3

[M+NH4]+

388.123823

186.4

[M+K]+

409.053158

187.0

[M+H-H2O]+

353.087260

171.3

[M+HCOO]-

415.088201

190.1

[M+CH3COO]-

429.103851

209.4

[M+Na-2H]-

391.064666

181.0

[M]+

370.08945142

182.8

[M]-

370.09054858

182.8

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

Isofraxoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe