CID 493589

N-acetylneuraminic acid, methyl ester

Structural Information

Molecular Formula
C13H23NO8
SMILES
C[C@@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)OC)O)O)NC(=O)C)[C@@H](CO)O
InChI
InChI=1S/C13H23NO8/c1-6(9(18)5-15)11-10(14-7(2)16)8(17)4-13(20,22-11)12(19)21-3/h6,8-11,15,17-18,20H,4-5H2,1-3H3,(H,14,16)/t6-,8+,9-,10-,11+,13?/m1/s1
InChIKey
LBBDLOUJBNXTRL-DZSQRQBTSA-N
Compound name
methyl (4S,5R,6S)-5-acetamido-6-[(2R,3S)-3,4-dihydroxybutan-2-yl]-2,4-dihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.14236 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.14964 171.1
[M+Na]+ 344.13158 173.7
[M-H]- 320.13508 169.2
[M+NH4]+ 339.17618 182.6
[M+K]+ 360.10552 175.3
[M+H-H2O]+ 304.13962 166.4
[M+HCOO]- 366.14056 181.9
[M+CH3COO]- 380.15621 202.3
[M+Na-2H]- 342.11703 169.1
[M]+ 321.14181 169.9
[M]- 321.14291 169.9
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

No patent data available for this compound.