CID 139595202

N-desmethylclindamycin

Structural Information

Molecular Formula
C17H31ClN2O5S
SMILES
CCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
InChI
InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)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)
InChIKey
HDBHHHCDEYATPY-UHFFFAOYSA-N
Compound name
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
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 196.0
[M+Na]+ 433.15342 197.3
[M-H]- 409.15692 195.5
[M+NH4]+ 428.19802 204.2
[M+K]+ 449.12736 193.2
[M+H-H2O]+ 393.16146 191.2
[M+HCOO]- 455.16240 194.4
[M+CH3COO]- 469.17805 216.9
[M+Na-2H]- 431.13887 186.7
[M]+ 410.16365 194.0
[M]- 410.16475 194.0
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