CID 445063

N-acetyl-beta-neuraminic acid

Structural Information

Molecular Formula
C11H19NO9
SMILES
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
InChI
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
InChIKey
SQVRNKJHWKZAKO-PFQGKNLYSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

7802
References

117298
Patents

309.106 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11328 165.4
[M+Na]+ 332.09522 167.7
[M-H]- 308.09872 160.9
[M+NH4]+ 327.13982 175.7
[M+K]+ 348.06916 168.9
[M+H-H2O]+ 292.10326 161.0
[M+HCOO]- 354.10420 173.9
[M+CH3COO]- 368.11985 195.9
[M+Na-2H]- 330.08067 163.5
[M]+ 309.10545 161.4
[M]- 309.10655 161.4
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.