CID 3005973

(2s,3r,4s)-3-acetamido-2-[(1r,2s)-1-amino-2,3-dihydroxy-propyl]-4-hydroxy-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C11H18N2O7
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)N)C(=O)O)O
InChI
InChI=1S/C11H18N2O7/c1-4(15)13-9-5(16)2-7(11(18)19)20-10(9)8(12)6(17)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10-/m0/s1
InChIKey
PQUVNWVCMJHBFC-LUTUWXHWSA-N
Compound name
(2S,3R,4S)-3-acetamido-2-[(1R,2S)-1-amino-2,3-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

290.1114 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11868 164.9
[M+Na]+ 313.10062 167.6
[M-H]- 289.10412 162.9
[M+NH4]+ 308.14522 175.0
[M+K]+ 329.07456 168.1
[M+H-H2O]+ 273.10866 158.3
[M+HCOO]- 335.10960 178.0
[M+CH3COO]- 349.12525 200.0
[M+Na-2H]- 311.08607 161.9
[M]+ 290.11085 160.6
[M]- 290.11195 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.