CID 157385

Pirlimycin

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

57
References

3682
Patents

410.1642 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17148 194.2
[M+Na]+ 433.15342 199.0
[M+NH4]+ 428.19802 198.0
[M+K]+ 449.12736 195.5
[M-H]- 409.15692 194.5
[M+Na-2H]- 431.13887 191.6
[M]+ 410.16365 195.0
[M]- 410.16475 195.0
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