PubChemLite - Cefprozil (C18H19N3O5S)

Structural Information

Molecular Formula

SMILES

C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O

InChI

InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1

InChIKey

WDLWHQDACQUCJR-ZAMMOSSLSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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]+	390.11183	192.4
[M+Na]+	412.09377	193.3
[M-H]-	388.09727	193.5
[M+NH4]+	407.13837	194.1
[M+K]+	428.06771	192.7
[M+H-H2O]+	372.10181	177.1
[M+HCOO]-	434.10275	199.9
[M+CH3COO]-	448.11840	223.6
[M+Na-2H]-	410.07922	187.6
[M]+	389.10400	198.7
[M]-	389.10510	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.11183

192.4

[M+Na]+

412.09377

193.3

[M-H]-

388.09727

193.5

[M+NH4]+

407.13837

194.1

[M+K]+

428.06771

192.7

[M+H-H2O]+

372.10181

177.1

[M+HCOO]-

434.10275

199.9

[M+CH3COO]-

448.11840

223.6

[M+Na-2H]-

410.07922

187.6

[M]+

389.10400

198.7

[M]-

389.10510

198.7

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

Cefprozil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe