PubChemLite - Pseudaminate (C13H22N2O8)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O

InChI

InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8+,9-,10-,11+,13+/m1/s1

InChIKey

ZJOSXOOPEBJBMC-DAJNMGJPSA-N

Compound name

(2S,4S,5R,6S)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-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]+	335.14488	173.7
[M+Na]+	357.12682	175.4
[M-H]-	333.13032	171.7
[M+NH4]+	352.17142	184.1
[M+K]+	373.10076	177.4
[M+H-H2O]+	317.13486	168.8
[M+HCOO]-	379.13580	184.7
[M+CH3COO]-	393.15145	208.6
[M+Na-2H]-	355.11227	170.9
[M]+	334.13705	170.3
[M]-	334.13815	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.14488

173.7

[M+Na]+

357.12682

175.4

[M-H]-

333.13032

171.7

[M+NH4]+

352.17142

184.1

[M+K]+

373.10076

177.4

[M+H-H2O]+

317.13486

168.8

[M+HCOO]-

379.13580

184.7

[M+CH3COO]-

393.15145

208.6

[M+Na-2H]-

355.11227

170.9

[M]+

334.13705

170.3

[M]-

334.13815

170.3

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

Pseudaminate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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