CID 6914612

(1r,2r,3r,4s,5r)-4-(benzylamino)-5-(methylthio)cyclopentane-1,2,3-triol

Structural Information

Molecular Formula
C13H19NO3S
SMILES
CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)NCC2=CC=CC=C2
InChI
InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1
InChIKey
CHTYSDQNKZIWBZ-ZOLYEBIHSA-N
Compound name
(1R,2R,3R,4S,5R)-4-(benzylamino)-5-methylsulfanylcyclopentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

269.10855 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.115826 159.7
[M+Na]+ 292.097768 165.9
[M-H]- 268.101274 162.6
[M+NH4]+ 287.142373 176.5
[M+K]+ 308.071708 160.9
[M+H-H2O]+ 252.105810 154.1
[M+HCOO]- 314.106751 174.2
[M+CH3COO]- 328.122401 191.9
[M+Na-2H]- 290.083216 157.9
[M]+ 269.10800142 158.4
[M]- 269.10909858 158.4
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

patents stripe