PubChemLite - Aloenin (C19H22O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1

InChIKey

KFJNVVJUICKJEQ-LQDZTQBFSA-N

Compound name

6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-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]+	411.12858	192.9
[M+Na]+	433.11052	199.8
[M-H]-	409.11402	198.7
[M+NH4]+	428.15512	197.6
[M+K]+	449.08446	200.1
[M+H-H2O]+	393.11856	184.0
[M+HCOO]-	455.11950	204.6
[M+CH3COO]-	469.13515	218.1
[M+Na-2H]-	431.09597	191.7
[M]+	410.12075	196.7
[M]-	410.12185	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.12858

192.9

[M+Na]+

433.11052

199.8

[M-H]-

409.11402

198.7

[M+NH4]+

428.15512

197.6

[M+K]+

449.08446

200.1

[M+H-H2O]+

393.11856

184.0

[M+HCOO]-

455.11950

204.6

[M+CH3COO]-

469.13515

218.1

[M+Na-2H]-

431.09597

191.7

[M]+

410.12075

196.7

[M]-

410.12185

196.7

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

Aloenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe