CID 102515495

Petg

Structural Information

Molecular Formula
C14H20O5S
SMILES
C1=CC=C(C=C1)CCS[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m1/s1
InChIKey
ZNAMMSOYKPMPGC-MBJXGIAVSA-N
Compound name
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

0
Patents

300.10315 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11043 166.4
[M+Na]+ 323.09237 171.3
[M-H]- 299.09587 168.0
[M+NH4]+ 318.13697 178.1
[M+K]+ 339.06631 167.5
[M+H-H2O]+ 283.10041 160.1
[M+HCOO]- 345.10135 175.5
[M+CH3COO]- 359.11700 192.6
[M+Na-2H]- 321.07782 165.8
[M]+ 300.10260 165.6
[M]- 300.10370 165.6
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.