PubChemLite - Clometocillin (C17H18Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C

InChI

InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1

InChIKey

JKXQBIZCQJLVOS-GSNLGQFWSA-N

Compound name

(2S,5R,6R)-6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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]+	433.03862	186.0
[M+Na]+	455.02056	191.6
[M-H]-	431.02406	190.1
[M+NH4]+	450.06516	193.7
[M+K]+	470.99450	190.1
[M+H-H2O]+	415.02860	177.3
[M+HCOO]-	477.02954	187.4
[M+CH3COO]-	491.04519	226.7
[M+Na-2H]-	453.00601	181.7
[M]+	432.03079	201.3
[M]-	432.03189	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.03862

186.0

[M+Na]+

455.02056

191.6

[M-H]-

431.02406

190.1

[M+NH4]+

450.06516

193.7

[M+K]+

470.99450

190.1

[M+H-H2O]+

415.02860

177.3

[M+HCOO]-

477.02954

187.4

[M+CH3COO]-

491.04519

226.7

[M+Na-2H]-

453.00601

181.7

[M]+

432.03079

201.3

[M]-

432.03189

201.3

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

Clometocillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe