CID 123826

2776-93-4

Structural Information

Molecular Formula
C12H21N3O8
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

compound 2d structure
5
Annotation Hits

114
References

993
Patents

335.13287 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14015 175.2
[M+Na]+ 358.12209 176.0
[M+NH4]+ 353.16669 175.2
[M+K]+ 374.09603 179.1
[M-H]- 334.12559 171.9
[M+Na-2H]- 356.10754 169.8
[M]+ 335.13232 173.0
[M]- 335.13342 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe