CID 25200528

4-oxo-n-acetylneuraminate

Structural Information

Molecular Formula
C11H17NO9
SMILES
CC(=O)N[C@H]1[C@@H](OC(CC1=O)(C(=O)O)O)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C11H17NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h6-9,13,16-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t6-,7-,8-,9-,11?/m1/s1
InChIKey
PJXPCJRMEMWUFY-MJXNYTJMSA-N
Compound name
(5S,6R)-5-acetamido-2-hydroxy-4-oxo-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.09033 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09761 163.2
[M+Na]+ 330.07955 166.2
[M-H]- 306.08305 160.1
[M+NH4]+ 325.12415 174.2
[M+K]+ 346.05349 167.5
[M+H-H2O]+ 290.08759 158.7
[M+HCOO]- 352.08853 173.4
[M+CH3COO]- 366.10418 197.0
[M+Na-2H]- 328.06500 161.9
[M]+ 307.08978 160.3
[M]- 307.09088 160.3
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.