CID 11688375

98854-15-0

Structural Information

Molecular Formula
C15H30O5S
SMILES
CCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-21-15-14(19)13(18)12(17)11(10-16)20-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15+/m1/s1
InChIKey
HICSQFRUQXWIGI-QMIVOQANSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

257
Patents

322.1814 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18868 176.7
[M+Na]+ 345.17062 179.5
[M-H]- 321.17412 174.1
[M+NH4]+ 340.21522 187.8
[M+K]+ 361.14456 175.9
[M+H-H2O]+ 305.17866 170.7
[M+HCOO]- 367.17960 183.7
[M+CH3COO]- 381.19525 199.7
[M+Na-2H]- 343.15607 173.0
[M]+ 322.18085 178.6
[M]- 322.18195 178.6
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

patents stripe