CID 503110

5-acetyl-3-((3r,4s,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3,6-dihydro-[1,3]thiazin-2-one

Structural Information

Molecular Formula
C11H15NO6S
SMILES
CC(=O)C1=CN(C(=O)SC1)C2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C11H15NO6S/c1-5(14)6-2-12(11(17)19-4-6)10-9(16)8(15)7(3-13)18-10/h2,7-10,13,15-16H,3-4H2,1H3/t7-,8-,9-,10?/m1/s1
InChIKey
XSUDIPQQQIBHSH-PBVVMKELSA-N
Compound name
5-acetyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-1,3-thiazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.062 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06928 162.0
[M+Na]+ 312.05122 168.4
[M-H]- 288.05472 164.2
[M+NH4]+ 307.09582 175.3
[M+K]+ 328.02516 166.4
[M+H-H2O]+ 272.05926 156.7
[M+HCOO]- 334.06020 171.1
[M+CH3COO]- 348.07585 192.0
[M+Na-2H]- 310.03667 158.3
[M]+ 289.06145 161.8
[M]- 289.06255 161.8
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

No patent data available for this compound.