CID 14160881

N-acetyl-8-o-methylneuraminate

Structural Information

Molecular Formula
C12H21NO9
SMILES
CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)OC)O)(C(=O)O)O)O
InChI
InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(18)19)22-10(8)9(17)7(4-14)21-2/h6-10,14,16-17,20H,3-4H2,1-2H3,(H,13,15)(H,18,19)/t6-,7+,8+,9+,10+,12?/m0/s1
InChIKey
ZVAHXTZYENOSAX-PQYSTZNASA-N
Compound name
(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

323.12164 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12892 168.8
[M+Na]+ 346.11086 171.1
[M-H]- 322.11436 165.6
[M+NH4]+ 341.15546 179.3
[M+K]+ 362.08480 172.9
[M+H-H2O]+ 306.11890 164.1
[M+HCOO]- 368.11984 178.6
[M+CH3COO]- 382.13549 200.6
[M+Na-2H]- 344.09631 167.1
[M]+ 323.12109 167.0
[M]- 323.12219 167.0
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