CID 10322152

Chebi:149663

Structural Information

Molecular Formula
C14H25NO14S
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H25NO14S/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1
InChIKey
NTMMYALXQBBJDF-LODBTCKLSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

463.09958 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.10686 191.1
[M+Na]+ 486.08880 190.8
[M-H]- 462.09230 188.3
[M+NH4]+ 481.13340 191.3
[M+K]+ 502.06274 193.2
[M+H-H2O]+ 446.09684 184.3
[M+HCOO]- 508.09778 190.7
[M+CH3COO]- 522.11343 224.1
[M+Na-2H]- 484.07425 225.5
[M]+ 463.09903 205.8
[M]- 463.10013 205.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe