PubChemLite - 26112-88-9 (C17H22N2O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H22N2O11/c1-8(21)18-13-11(22)6-17(16(25)26,30-15(13)14(24)12(23)7-20)29-10-4-2-9(3-5-10)19(27)28/h2-5,11-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)/t11-,12+,13+,14+,15+,17+/m0/s1

InChIKey

OICUZSPXIJAAEA-WTUOYXTGSA-N

Compound name

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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]+	431.12962	188.1
[M+Na]+	453.11156	187.7
[M-H]-	429.11506	187.8
[M+NH4]+	448.15616	192.6
[M+K]+	469.08550	185.3
[M+H-H2O]+	413.11960	185.8
[M+HCOO]-	475.12054	198.6
[M+CH3COO]-	489.13619	213.3
[M+Na-2H]-	451.09701	189.3
[M]+	430.12179	184.5
[M]-	430.12289	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.12962

188.1

[M+Na]+

453.11156

187.7

[M-H]-

429.11506

187.8

[M+NH4]+

448.15616

192.6

[M+K]+

469.08550

185.3

[M+H-H2O]+

413.11960

185.8

[M+HCOO]-

475.12054

198.6

[M+CH3COO]-

489.13619

213.3

[M+Na-2H]-

451.09701

189.3

[M]+

430.12179

184.5

[M]-

430.12289

184.5

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

26112-88-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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