Methanone, (4-((2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl)oxy)phenyl)(4-nitrophenyl)-, hydrate (C21H22N2O9)

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)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])CO)O)O

InChI

InChI=1S/C21H22N2O9/c1-11(25)22-17-20(28)19(27)16(10-24)32-21(17)31-15-8-4-13(5-9-15)18(26)12-2-6-14(7-3-12)23(29)30/h2-9,16-17,19-21,24,27-28H,10H2,1H3,(H,22,25)/t16-,17-,19-,20-,21-/m1/s1

InChIKey

AQWXPRPAECFWTN-XGAGZNTDSA-N

Compound name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-nitrobenzoyl)phenoxy]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]+	447.139816	199.4
[M+Na]+	469.121758	200.6
[M-H]-	445.125264	205.3
[M+NH4]+	464.166363	202.8
[M+K]+	485.095698	195.6
[M+H-H2O]+	429.129800	194.0
[M+HCOO]-	491.130741	214.2
[M+CH3COO]-	505.146391	222.3
[M+Na-2H]-	467.107206	200.1
[M]+	446.13199142	196.7
[M]-	446.13308858	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.139816

199.4

[M+Na]+

469.121758

200.6

[M-H]-

445.125264

205.3

[M+NH4]+

464.166363

202.8

[M+K]+

485.095698

195.6

[M+H-H2O]+

429.129800

194.0

[M+HCOO]-

491.130741

214.2

[M+CH3COO]-

505.146391

222.3

[M+Na-2H]-

467.107206

200.1

[M]+

446.13199142

196.7

[M]-

446.13308858

196.7

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

Methanone, (4-((2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl)oxy)phenyl)(4-nitrophenyl)-, hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe