PubChemLite - P-nitrophenyl n-acetyl-beta-d-glucosaminide (C14H18N2O8)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O

InChI

InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1

InChIKey

OMRLTNCLYHKQCK-DHGKCCLASA-N

Compound name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide

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]+	343.11360	172.6
[M+Na]+	365.09554	175.8
[M-H]-	341.09904	175.8
[M+NH4]+	360.14014	181.1
[M+K]+	381.06948	171.0
[M+H-H2O]+	325.10358	169.3
[M+HCOO]-	387.10452	189.3
[M+CH3COO]-	401.12017	201.0
[M+Na-2H]-	363.08099	175.6
[M]+	342.10577	169.7
[M]-	342.10687	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.11360

172.6

[M+Na]+

365.09554

175.8

[M-H]-

341.09904

175.8

[M+NH4]+

360.14014

181.1

[M+K]+

381.06948

171.0

[M+H-H2O]+

325.10358

169.3

[M+HCOO]-

387.10452

189.3

[M+CH3COO]-

401.12017

201.0

[M+Na-2H]-

363.08099

175.6

[M]+

342.10577

169.7

[M]-

342.10687

169.7

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

P-nitrophenyl n-acetyl-beta-d-glucosaminide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe