23566-96-3 (C19H22O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3/t12-,15-,17+,18-,19-/m1/s1

InChIKey

VJDBDVUFFPRHSF-JZXZQAMYSA-N

Compound name

1-[1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

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]+	395.133646	188.8
[M+Na]+	417.115588	195.2
[M-H]-	393.119094	189.9
[M+NH4]+	412.160193	196.1
[M+K]+	433.089528	193.8
[M+H-H2O]+	377.123630	181.8
[M+HCOO]-	439.124571	197.1
[M+CH3COO]-	453.140221	215.9
[M+Na-2H]-	415.101036	186.2
[M]+	394.12582142	189.6
[M]-	394.12691858	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.133646

188.8

[M+Na]+

417.115588

195.2

[M-H]-

393.119094

189.9

[M+NH4]+

412.160193

196.1

[M+K]+

433.089528

193.8

[M+H-H2O]+

377.123630

181.8

[M+HCOO]-

439.124571

197.1

[M+CH3COO]-

453.140221

215.9

[M+Na-2H]-

415.101036

186.2

[M]+

394.12582142

189.6

[M]-

394.12691858

189.6

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

23566-96-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe