Clindamycin (C18H33ClN2O5S)

Structural Information

Molecular Formula

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

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]+	425.187146	200.5
[M+Na]+	447.169088	202.6
[M-H]-	423.172594	201.5
[M+NH4]+	442.213693	209.2
[M+K]+	463.143028	199.1
[M+H-H2O]+	407.177130	195.6
[M+HCOO]-	469.178071	200.0
[M+CH3COO]-	483.193721	223.3
[M+Na-2H]-	445.154536	190.5
[M]+	424.17932142	201.0
[M]-	424.18041858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.187146

200.5

[M+Na]+

447.169088

202.6

[M-H]-

423.172594

201.5

[M+NH4]+

442.213693

209.2

[M+K]+

463.143028

199.1

[M+H-H2O]+

407.177130

195.6

[M+HCOO]-

469.178071

200.0

[M+CH3COO]-

483.193721

223.3

[M+Na-2H]-

445.154536

190.5

[M]+

424.17932142

201.0

[M]-

424.18041858

201.0

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

Clindamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe