PubChemLite - Neu2en5ac (C11H17NO8)

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)O

InChI

InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

InChIKey

JINJZWSZQKHCIP-UFGQHTETSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-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]+	292.10271	163.4
[M+Na]+	314.08465	167.2
[M+NH4]+	309.12925	164.8
[M+K]+	330.05859	169.5
[M-H]-	290.08815	159.7
[M+Na-2H]-	312.07010	159.9
[M]+	291.09488	161.9
[M]-	291.09598	161.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

292.10271

163.4

[M+Na]+

314.08465

167.2

[M+NH4]+

309.12925

164.8

[M+K]+

330.05859

169.5

[M-H]-

290.08815

159.7

[M+Na-2H]-

312.07010

159.9

[M]+

291.09488

161.9

[M]-

291.09598

161.9

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

Neu2en5ac

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe