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

9407
References

102862
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

literature stripe

Patent stripe

patents stripe