PubChemLite - Fraxin (C16H18O10)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CRSFLLTWRCYNNX-QBNNUVSCSA-N

Compound name

7-hydroxy-6-methoxy-8-[(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]+	371.09728	178.9
[M+Na]+	393.07922	186.5
[M-H]-	369.08272	182.3
[M+NH4]+	388.12382	186.4
[M+K]+	409.05316	187.0
[M+H-H2O]+	353.08726	171.3
[M+HCOO]-	415.08820	190.1
[M+CH3COO]-	429.10385	209.4
[M+Na-2H]-	391.06467	181.0
[M]+	370.08945	182.8
[M]-	370.09055	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.09728

178.9

[M+Na]+

393.07922

186.5

[M-H]-

369.08272

182.3

[M+NH4]+

388.12382

186.4

[M+K]+

409.05316

187.0

[M+H-H2O]+

353.08726

171.3

[M+HCOO]-

415.08820

190.1

[M+CH3COO]-

429.10385

209.4

[M+Na-2H]-

391.06467

181.0

[M]+

370.08945

182.8

[M]-

370.09055

182.8

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

Fraxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe