CID 657375

1941-52-2

Structural Information

Molecular Formula
C10H22O5S2
SMILES
CCSC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)SCC
InChI
InChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
InChIKey
BTOYCPDACQXQRS-LURQLKTLSA-N
Compound name
(2R,3R,4S,5R)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

349
Patents

286.09088 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09816 162.2
[M+Na]+ 309.08010 164.3
[M+NH4]+ 304.12470 165.9
[M+K]+ 325.05404 161.4
[M-H]- 285.08360 156.5
[M+Na-2H]- 307.06555 158.1
[M]+ 286.09033 161.0
[M]- 286.09143 161.0
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

patents stripe