Clindamycin phosphate (C18H34ClN2O8PS)

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)OP(=O)(O)O)O)O)[C@H](C)Cl

InChI

InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1

InChIKey

UFUVLHLTWXBHGZ-MGZQPHGTSA-N

Compound name

[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate

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]+	505.153476	208.1
[M+Na]+	527.135418	208.1
[M-H]-	503.138924	206.8
[M+NH4]+	522.180023	212.9
[M+K]+	543.109358	207.0
[M+H-H2O]+	487.143460	201.6
[M+HCOO]-	549.144401	211.0
[M+CH3COO]-	563.160051	235.0
[M+Na-2H]-	525.120866	198.8
[M]+	504.14565142	210.6
[M]-	504.14674858	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.153476

208.1

[M+Na]+

527.135418

208.1

[M-H]-

503.138924

206.8

[M+NH4]+

522.180023

212.9

[M+K]+

543.109358

207.0

[M+H-H2O]+

487.143460

201.6

[M+HCOO]-

549.144401

211.0

[M+CH3COO]-

563.160051

235.0

[M+Na-2H]-

525.120866

198.8

[M]+

504.14565142

210.6

[M]-

504.14674858

210.6

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

Clindamycin phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe