PubChemLite - 83355-63-9 (C19H19ClO7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C19H19ClO7/c20-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)26-19-18(25)17(24)16(23)14(9-21)27-19/h1-8,14,16-19,21,23-25H,9H2/t14-,16-,17+,18-,19-/m1/s1

InChIKey

FHGFQMNKMSEOMB-IQZDNPOKSA-N

Compound name

(4-chlorophenyl)-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone

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]+	395.08922	186.5
[M+Na]+	417.07116	192.7
[M-H]-	393.07466	192.0
[M+NH4]+	412.11576	194.5
[M+K]+	433.04510	189.2
[M+H-H2O]+	377.07920	179.3
[M+HCOO]-	439.08014	195.3
[M+CH3COO]-	453.09579	211.8
[M+Na-2H]-	415.05661	185.3
[M]+	394.08139	187.7
[M]-	394.08249	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.08922

186.5

[M+Na]+

417.07116

192.7

[M-H]-

393.07466

192.0

[M+NH4]+

412.11576

194.5

[M+K]+

433.04510

189.2

[M+H-H2O]+

377.07920

179.3

[M+HCOO]-

439.08014

195.3

[M+CH3COO]-

453.09579

211.8

[M+Na-2H]-

415.05661

185.3

[M]+

394.08139

187.7

[M]-

394.08249

187.7

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

83355-63-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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