CID 492466

2-((2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid

Structural Information

Molecular Formula
C10H18O7S
SMILES
CC(C(=O)O)SC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O
InChI
InChI=1S/C10H18O7S/c1-4(9(14)15)18-3-5-6(11)7(12)8(13)10(16-2)17-5/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t4?,5-,6-,7+,8-,10-/m1/s1
InChIKey
OCAYEUCMYBFXLD-WZCUVWOCSA-N
Compound name
2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.07733 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08461 159.5
[M+Na]+ 305.06655 163.6
[M-H]- 281.07005 157.8
[M+NH4]+ 300.11115 171.7
[M+K]+ 321.04049 162.8
[M+H-H2O]+ 265.07459 154.2
[M+HCOO]- 327.07553 166.6
[M+CH3COO]- 341.09118 190.7
[M+Na-2H]- 303.05200 156.4
[M]+ 282.07678 160.6
[M]- 282.07788 160.6
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

No patent data available for this compound.