PubChemLite - 4-nitrophenyl-(6-s-alpha-d-xylopyranosyl)-beta-d-glucopyranoside (C17H23NO11S)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@H](O1)SC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)[N+](=O)[O-])O)O)O)O)O)O

InChI

InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1

InChIKey

HQYVHBCTLFPWRQ-ZMFOIVQCSA-N

Compound name

(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylmethyl]oxane-3,4,5-triol

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]+	450.10646	194.4
[M+Na]+	472.08840	194.2
[M-H]-	448.09190	196.5
[M+NH4]+	467.13300	195.4
[M+K]+	488.06234	189.1
[M+H-H2O]+	432.09644	190.6
[M+HCOO]-	494.09738	197.1
[M+CH3COO]-	508.11303	212.9
[M+Na-2H]-	470.07385	194.8
[M]+	449.09863	190.8
[M]-	449.09973	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.10646

194.4

[M+Na]+

472.08840

194.2

[M-H]-

448.09190

196.5

[M+NH4]+

467.13300

195.4

[M+K]+

488.06234

189.1

[M+H-H2O]+

432.09644

190.6

[M+HCOO]-

494.09738

197.1

[M+CH3COO]-

508.11303

212.9

[M+Na-2H]-

470.07385

194.8

[M]+

449.09863

190.8

[M]-

449.09973

190.8

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

4-nitrophenyl-(6-s-alpha-d-xylopyranosyl)-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe