23646-67-5 (C14H18N2O8)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC2=CC=CC=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)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1

InChIKey

PXMQUEGJJUADKD-RGDJUOJXSA-N

Compound name

N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-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]+	343.113596	172.6
[M+Na]+	365.095538	175.8
[M-H]-	341.099044	175.8
[M+NH4]+	360.140143	181.1
[M+K]+	381.069478	171.0
[M+H-H2O]+	325.103580	169.3
[M+HCOO]-	387.104521	189.3
[M+CH3COO]-	401.120171	201.0
[M+Na-2H]-	363.080986	175.6
[M]+	342.10577142	169.7
[M]-	342.10686858	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.113596

172.6

[M+Na]+

365.095538

175.8

[M-H]-

341.099044

175.8

[M+NH4]+

360.140143

181.1

[M+K]+

381.069478

171.0

[M+H-H2O]+

325.103580

169.3

[M+HCOO]-

387.104521

189.3

[M+CH3COO]-

401.120171

201.0

[M+Na-2H]-

363.080986

175.6

[M]+

342.10577142

169.7

[M]-

342.10686858

169.7

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

23646-67-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe