CID 479973

(2r,3r,4r,5r)-2-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfanylmethyl]pyrrolidine-3,4-diol

Structural Information

Molecular Formula
C13H19NO4S
SMILES
COC1=CC=CC=C1SC[C@H]2[C@H]([C@@H]([C@H](N2)CO)O)O
InChI
InChI=1S/C13H19NO4S/c1-18-10-4-2-3-5-11(10)19-7-9-13(17)12(16)8(6-15)14-9/h2-5,8-9,12-17H,6-7H2,1H3/t8-,9+,12-,13-/m1/s1
InChIKey
XVNHYTNXHYJZDI-OTMMVIPVSA-N
Compound name
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfanylmethyl]pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.1035 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 163.7
[M+Na]+ 308.09272 170.2
[M-H]- 284.09622 163.9
[M+NH4]+ 303.13732 178.1
[M+K]+ 324.06666 165.0
[M+H-H2O]+ 268.10076 157.8
[M+HCOO]- 330.10170 174.7
[M+CH3COO]- 344.11735 189.3
[M+Na-2H]- 306.07817 160.9
[M]+ 285.10295 163.3
[M]- 285.10405 163.3
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

No patent data available for this compound.