CID 21118790

D-glucitol, 1-(3-mercaptopropanoate)

Structural Information

Molecular Formula
C9H18O7S
SMILES
C(CS)C(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C9H18O7S/c10-3-5(11)8(14)9(15)6(12)4-16-7(13)1-2-17/h5-6,8-12,14-15,17H,1-4H2/t5-,6+,8-,9-/m1/s1
InChIKey
HFFGLIQNBUXATK-HSLWUYEYSA-N
Compound name
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.07733 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08461 160.1
[M+Na]+ 293.06655 161.6
[M-H]- 269.07005 152.3
[M+NH4]+ 288.11115 172.3
[M+K]+ 309.04049 160.6
[M+H-H2O]+ 253.07459 154.5
[M+HCOO]- 315.07553 166.4
[M+CH3COO]- 329.09118 185.3
[M+Na-2H]- 291.05200 154.7
[M]+ 270.07678 161.1
[M]- 270.07788 161.1
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.