CID 447272

Tn antigen

Structural Information

Molecular Formula
C11H20N2O8
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O
InChI
InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1
InChIKey
REDMNGDGDYFZRE-WKWISIMFSA-N
Compound name
(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

467
References

176
Patents

308.12198 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12926 167.3
[M+Na]+ 331.11120 169.9
[M-H]- 307.11470 165.2
[M+NH4]+ 326.15580 176.8
[M+K]+ 347.08514 170.7
[M+H-H2O]+ 291.11924 160.7
[M+HCOO]- 353.12018 180.1
[M+CH3COO]- 367.13583 203.3
[M+Na-2H]- 329.09665 164.3
[M]+ 308.12143 164.1
[M]- 308.12253 164.1
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