CID 7173831

22900-11-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

138
Patents

323.12164 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12892 169.1
[M+Na]+ 346.11086 171.5
[M-H]- 322.11436 165.9
[M+NH4]+ 341.15546 179.7
[M+K]+ 362.08480 173.3
[M+H-H2O]+ 306.11890 164.5
[M+HCOO]- 368.11984 178.9
[M+CH3COO]- 382.13549 199.9
[M+Na-2H]- 344.09631 167.4
[M]+ 323.12109 167.2
[M]- 323.12219 167.2
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