CID 479974

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

Structural Information

Molecular Formula
C13H19NO3S
SMILES
C1=CC=C(C=C1)CSC[C@H]2[C@H]([C@@H]([C@H](N2)CO)O)O
InChI
InChI=1S/C13H19NO3S/c15-6-10-12(16)13(17)11(14-10)8-18-7-9-4-2-1-3-5-9/h1-5,10-17H,6-8H2/t10-,11+,12-,13-/m1/s1
InChIKey
MWSUGLNBMKTTQD-YVECIDJPSA-N
Compound name
(2R,3R,4R,5R)-2-(benzylsulfanylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.10855 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11583 160.8
[M+Na]+ 292.09777 166.7
[M-H]- 268.10127 160.7
[M+NH4]+ 287.14237 175.7
[M+K]+ 308.07171 160.9
[M+H-H2O]+ 252.10581 154.8
[M+HCOO]- 314.10675 171.7
[M+CH3COO]- 328.12240 185.8
[M+Na-2H]- 290.08322 158.5
[M]+ 269.10800 158.5
[M]- 269.10910 158.5
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.