Aloesin (C19H22O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

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

InChIKey

HKIKAXXIWJHWLY-ZIIYPAMZSA-N

Compound name

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	395.133646	189.9
[M+Na]+	417.115588	197.3
[M-H]-	393.119094	193.2
[M+NH4]+	412.160193	196.6
[M+K]+	433.089528	196.6
[M+H-H2O]+	377.123630	182.6
[M+HCOO]-	439.124571	199.0
[M+CH3COO]-	453.140221	217.8
[M+Na-2H]-	415.101036	188.3
[M]+	394.12582142	192.4
[M]-	394.12691858	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.133646

189.9

[M+Na]+

417.115588

197.3

[M-H]-

393.119094

193.2

[M+NH4]+

412.160193

196.6

[M+K]+

433.089528

196.6

[M+H-H2O]+

377.123630

182.6

[M+HCOO]-

439.124571

199.0

[M+CH3COO]-

453.140221

217.8

[M+Na-2H]-

415.101036

188.3

[M]+

394.12582142

192.4

[M]-

394.12691858

192.4

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

Aloesin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe