CID 73046007

Clindamycin sulfoxide

Structural Information

Molecular Formula
C18H33ClN2O6S
SMILES
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)S(=O)C)O)O)O)C(C)Cl
InChI
InChI=1S/C18H33ClN2O6S/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(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)
InChIKey
XSLGFIQRVCXUEU-UHFFFAOYSA-N
Compound name
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfinyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

440.17477 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.18205 201.8
[M+Na]+ 463.16399 205.3
[M+NH4]+ 458.20859 204.4
[M+K]+ 479.13793 204.7
[M-H]- 439.16749 200.8
[M+Na-2H]- 461.14944 197.5
[M]+ 440.17422 201.9
[M]- 440.17532 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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