Cpe-penicillin (C16H15ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)C3(C2=O)[C@](O3)(C(=O)NC4=CC=CC=C4)Cl)C(=O)O)C

InChI

InChI=1S/C16H15ClN2O5S/c1-14(2)9(10(20)21)19-12(23)15(13(19)25-14)16(17,24-15)11(22)18-8-6-4-3-5-7-8/h3-7,9,13H,1-2H3,(H,18,22)(H,20,21)/t9-,13+,15?,16+/m0/s1

InChIKey

UEMZAMIDKCYVJS-RAGRCPQZSA-N

Compound name

(2S,2'R,5R)-2'-chloro-3,3-dimethyl-7-oxo-2'-(phenylcarbamoyl)spiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-oxirane]-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]+	383.046306	172.2
[M+Na]+	405.028248	180.2
[M-H]-	381.031754	179.8
[M+NH4]+	400.072853	179.5
[M+K]+	421.002188	180.7
[M+H-H2O]+	365.036290	165.8
[M+HCOO]-	427.037231	178.0
[M+CH3COO]-	441.052881	217.1
[M+Na-2H]-	403.013696	175.5
[M]+	382.03848142	189.3
[M]-	382.03957858	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.046306

172.2

[M+Na]+

405.028248

180.2

[M-H]-

381.031754

179.8

[M+NH4]+

400.072853

179.5

[M+K]+

421.002188

180.7

[M+H-H2O]+

365.036290

165.8

[M+HCOO]-

427.037231

178.0

[M+CH3COO]-

441.052881

217.1

[M+Na-2H]-

403.013696

175.5

[M]+

382.03848142

189.3

[M]-

382.03957858

189.3

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

Cpe-penicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe