CID 446598

Clindamycin

Structural Information

Molecular Formula
C18H33ClN2O5S
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)SC)O)O)O)[C@H](C)Cl
InChI
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
InChIKey
KDLRVYVGXIQJDK-AWPVFWJPSA-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]-1-methyl-4-propylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

9411
References

100152
Patents

424.17987 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18715 200.5
[M+Na]+ 447.16909 202.6
[M-H]- 423.17259 201.5
[M+NH4]+ 442.21369 209.2
[M+K]+ 463.14303 199.1
[M+H-H2O]+ 407.17713 195.6
[M+HCOO]- 469.17807 200.0
[M+CH3COO]- 483.19372 223.3
[M+Na-2H]- 445.15454 190.5
[M]+ 424.17932 201.0
[M]- 424.18042 201.0
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.