CID 492469

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

Structural Information

Molecular Formula
C11H20O7S
SMILES
CCC(C(=O)O)SC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O
InChI
InChI=1S/C11H20O7S/c1-3-6(10(15)16)19-4-5-7(12)8(13)9(14)11(17-2)18-5/h5-9,11-14H,3-4H2,1-2H3,(H,15,16)/t5-,6?,7-,8+,9-,11-/m1/s1
InChIKey
RWSHSVFVUKQBMI-ISYCEEAWSA-N
Compound name
2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.093 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10028 163.8
[M+Na]+ 319.08222 167.5
[M-H]- 295.08572 161.9
[M+NH4]+ 314.12682 175.4
[M+K]+ 335.05616 166.5
[M+H-H2O]+ 279.09026 158.4
[M+HCOO]- 341.09120 170.6
[M+CH3COO]- 355.10685 193.7
[M+Na-2H]- 317.06767 160.3
[M]+ 296.09245 165.3
[M]- 296.09355 165.3
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.