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: 22
Patents: 410.1642 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	411.171476	196.0
[M+Na]+	433.153418	197.3
[M-H]-	409.156924	195.5
[M+NH4]+	428.198023	204.2
[M+K]+	449.127358	193.2
[M+H-H2O]+	393.161460	191.2
[M+HCOO]-	455.162401	194.4
[M+CH3COO]-	469.178051	216.9
[M+Na-2H]-	431.138866	186.7
[M]+	410.16365142	194.0
[M]-	410.16474858	194.0

Literature stripe

literature stripe

Patent stripe

patents stripe