PubChemLite - 5-(acetylamino)-3,5-dideoxy-3-fluoro-d-erythro-alpha-l-manno-non-2-ulopyranosonic acid (C11H18FNO9)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)F)O

InChI

InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1

InChIKey

ALJLGESFXXDPKH-RISWTRDCSA-N

Compound name

(2R,3R,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-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]+	328.10384	167.3
[M+Na]+	350.08578	170.5
[M-H]-	326.08928	161.8
[M+NH4]+	345.13038	177.1
[M+K]+	366.05972	171.5
[M+H-H2O]+	310.09382	162.3
[M+HCOO]-	372.09476	174.8
[M+CH3COO]-	386.11041	200.0
[M+Na-2H]-	348.07123	164.3
[M]+	327.09601	162.6
[M]-	327.09711	162.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.10384

167.3

[M+Na]+

350.08578

170.5

[M-H]-

326.08928

161.8

[M+NH4]+

345.13038

177.1

[M+K]+

366.05972

171.5

[M+H-H2O]+

310.09382

162.3

[M+HCOO]-

372.09476

174.8

[M+CH3COO]-

386.11041

200.0

[M+Na-2H]-

348.07123

164.3

[M]+

327.09601

162.6

[M]-

327.09711

162.6

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

5-(acetylamino)-3,5-dideoxy-3-fluoro-d-erythro-alpha-l-manno-non-2-ulopyranosonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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