CID 513472

Beta-neuraminic acid

Structural Information

Molecular Formula
C9H17NO8
SMILES
C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)N)O
InChI
InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKey
CERZMXAJYMMUDR-YOQZMRDMSA-N
Compound name
(2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

110
References

9491
Patents

267.09543 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10271 156.8
[M+Na]+ 290.08465 160.1
[M-H]- 266.08815 152.1
[M+NH4]+ 285.12925 168.7
[M+K]+ 306.05859 160.5
[M+H-H2O]+ 250.09269 152.6
[M+HCOO]- 312.09363 165.9
[M+CH3COO]- 326.10928 187.2
[M+Na-2H]- 288.07010 155.6
[M]+ 267.09488 151.0
[M]- 267.09598 151.0
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