PubChemLite - 2776-93-4 (C12H21N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1

InChIKey

YTTRPBWEMMPYSW-HRRFRDKFSA-N

Compound name

(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic 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]+	336.14015	174.7
[M+Na]+	358.12209	176.0
[M-H]-	334.12559	172.4
[M+NH4]+	353.16669	182.6
[M+K]+	374.09603	177.1
[M+H-H2O]+	318.13013	167.5
[M+HCOO]-	380.13107	187.3
[M+CH3COO]-	394.14672	212.1
[M+Na-2H]-	356.10754	170.4
[M]+	335.13232	169.7
[M]-	335.13342	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.14015

174.7

[M+Na]+

358.12209

176.0

[M-H]-

334.12559

172.4

[M+NH4]+

353.16669

182.6

[M+K]+

374.09603

177.1

[M+H-H2O]+

318.13013

167.5

[M+HCOO]-

380.13107

187.3

[M+CH3COO]-

394.14672

212.1

[M+Na-2H]-

356.10754

170.4

[M]+

335.13232

169.7

[M]-

335.13342

169.7

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

2776-93-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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