CID 483622

Sri 8900

Structural Information

Molecular Formula
C15H31NO3S
SMILES
CCCCCCCCCSC[C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O
InChI
InChI=1S/C15H31NO3S/c1-2-3-4-5-6-7-8-9-20-11-13-15(19)14(18)12(10-17)16-13/h12-19H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKey
NMUPVEBWAXTUAA-LXTVHRRPSA-N
Compound name
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(nonylsulfanylmethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.20245 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.20973 175.6
[M+Na]+ 328.19167 179.0
[M-H]- 304.19517 171.1
[M+NH4]+ 323.23627 189.3
[M+K]+ 344.16561 173.3
[M+H-H2O]+ 288.19971 169.6
[M+HCOO]- 350.20065 184.0
[M+CH3COO]- 364.21630 196.1
[M+Na-2H]- 326.17712 169.9
[M]+ 305.20190 176.3
[M]- 305.20300 176.3
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.