PubChemLite - Methanone, (4-(beta-d-glucopyranosyloxy)phenyl)(4-nitrophenyl)-, hydrate (C19H19NO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H19NO9/c21-9-14-16(23)17(24)18(25)19(29-14)28-13-7-3-11(4-8-13)15(22)10-1-5-12(6-2-10)20(26)27/h1-8,14,16-19,21,23-25H,9H2/t14-,16-,17+,18-,19-/m1/s1

InChIKey

XDTVKCFMTFAIDV-IQZDNPOKSA-N

Compound name

(4-nitrophenyl)-[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]+	406.11328	188.6
[M+Na]+	428.09522	191.2
[M-H]-	404.09872	193.6
[M+NH4]+	423.13982	193.4
[M+K]+	444.06916	185.6
[M+H-H2O]+	388.10326	183.9
[M+HCOO]-	450.10420	202.4
[M+CH3COO]-	464.11985	209.3
[M+Na-2H]-	426.08067	190.2
[M]+	405.10545	185.6
[M]-	405.10655	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.11328

188.6

[M+Na]+

428.09522

191.2

[M-H]-

404.09872

193.6

[M+NH4]+

423.13982

193.4

[M+K]+

444.06916

185.6

[M+H-H2O]+

388.10326

183.9

[M+HCOO]-

450.10420

202.4

[M+CH3COO]-

464.11985

209.3

[M+Na-2H]-

426.08067

190.2

[M]+

405.10545

185.6

[M]-

405.10655

185.6

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

Methanone, (4-(beta-d-glucopyranosyloxy)phenyl)(4-nitrophenyl)-, hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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