CID 445534

9-amino-2-deoxy-2,3-dehydro-n-acetyl-neuraminic 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](CN)O)O)C(=O)O)O
InChI
InChI=1S/C11H18N2O7/c1-4(14)13-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,15-17H,3,12H2,1H3,(H,13,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKey
VJTPBNUXDULDQD-UFGQHTETSA-N
Compound name
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
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

literature stripe

Patent stripe

patents stripe