CID 440038

9-o-acetylneuraminic acid

Structural Information

Molecular Formula
C11H19NO9
SMILES
CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)O)O)O)N)O)O
InChI
InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1
InChIKey
BJOZNDRNJJZHPZ-LUWBGTNYSA-N
Compound name
(4S,5R,6R)-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

323
Patents

309.106 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11328 165.3
[M+Na]+ 332.09522 168.0
[M-H]- 308.09872 161.7
[M+NH4]+ 327.13982 176.1
[M+K]+ 348.06916 169.7
[M+H-H2O]+ 292.10326 160.7
[M+HCOO]- 354.10420 174.8
[M+CH3COO]- 368.11985 197.4
[M+Na-2H]- 330.08067 162.9
[M]+ 309.10545 162.2
[M]- 309.10655 162.2
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