CID 170456041

(2s,4r)-n-[(1s,2s)-2-chloro-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-sulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C17H31ClN2O5S
SMILES
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)S)O)O)O)[C@H](C)Cl
InChI
InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(20(3)7-9)16(24)19-11(8(2)18)15-13(22)12(21)14(23)17(26)25-15/h8-15,17,21-23,26H,4-7H2,1-3H3,(H,19,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1
InChIKey
WMUVARXTAJKEEK-MHXMMLMNSA-N
Compound name
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-sulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1642 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.171476 196.3
[M+Na]+ 433.153418 198.9
[M-H]- 409.156924 197.5
[M+NH4]+ 428.198023 205.5
[M+K]+ 449.127358 195.6
[M+H-H2O]+ 393.161460 191.6
[M+HCOO]- 455.162401 196.1
[M+CH3COO]- 469.178051 220.4
[M+Na-2H]- 431.138866 186.7
[M]+ 410.16365142 196.5
[M]- 410.16474858 196.5
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.