CID 479968

(2r,3r,4r,5r)-2-(decylsulfanylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

Structural Information

Molecular Formula
C16H33NO3S
SMILES
CCCCCCCCCCSC[C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O
InChI
InChI=1S/C16H33NO3S/c1-2-3-4-5-6-7-8-9-10-21-12-14-16(20)15(19)13(11-18)17-14/h13-20H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKey
RRWGIAYCKILOFK-QKPAOTATSA-N
Compound name
(2R,3R,4R,5R)-2-(decylsulfanylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.2181 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.22538 179.7
[M+Na]+ 342.20732 182.6
[M-H]- 318.21082 175.0
[M+NH4]+ 337.25192 192.8
[M+K]+ 358.18126 176.8
[M+H-H2O]+ 302.21536 173.5
[M+HCOO]- 364.21630 187.8
[M+CH3COO]- 378.23195 199.0
[M+Na-2H]- 340.19277 173.5
[M]+ 319.21755 180.7
[M]- 319.21865 180.7
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.