Clindamycine-sulfoxide (C18H33ClN2O6S)

Structural Information

Molecular Formula

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

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]+	441.18205	201.3
[M+Na]+	463.16399	203.1
[M-H]-	439.16749	202.5
[M+NH4]+	458.20859	209.1
[M+K]+	479.13793	200.4
[M+H-H2O]+	423.17203	196.8
[M+HCOO]-	485.17297	200.2
[M+CH3COO]-	499.18862	226.1
[M+Na-2H]-	461.14944	190.9
[M]+	440.17422	202.1
[M]-	440.17532	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18205

201.3

[M+Na]+

463.16399

203.1

[M-H]-

439.16749

202.5

[M+NH4]+

458.20859

209.1

[M+K]+

479.13793

200.4

[M+H-H2O]+

423.17203

196.8

[M+HCOO]-

485.17297

200.2

[M+CH3COO]-

499.18862

226.1

[M+Na-2H]-

461.14944

190.9

[M]+

440.17422

202.1

[M]-

440.17532

202.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Clindamycine-sulfoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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