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]+ 270.11583 159.7
[M+Na]+ 292.09777 165.9
[M-H]- 268.10127 162.6
[M+NH4]+ 287.14237 176.5
[M+K]+ 308.07171 160.9
[M+H-H2O]+ 252.10581 154.1
[M+HCOO]- 314.10675 174.2
[M+CH3COO]- 328.12240 191.9
[M+Na-2H]- 290.08322 157.9
[M]+ 269.10800 158.4
[M]- 269.10910 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.