PubChemLite - Loracarbef (C16H16ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl

InChI

InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1

InChIKey

JAPHQRWPEGVNBT-UTUOFQBUSA-N

Compound name

(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-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]+	350.09023	178.8
[M+Na]+	372.07217	182.9
[M-H]-	348.07567	182.3
[M+NH4]+	367.11677	184.0
[M+K]+	388.04611	182.2
[M+H-H2O]+	332.08021	165.4
[M+HCOO]-	394.08115	189.8
[M+CH3COO]-	408.09680	217.6
[M+Na-2H]-	370.05762	177.5
[M]+	349.08240	185.8
[M]-	349.08350	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.09023

178.8

[M+Na]+

372.07217

182.9

[M-H]-

348.07567

182.3

[M+NH4]+

367.11677

184.0

[M+K]+

388.04611

182.2

[M+H-H2O]+

332.08021

165.4

[M+HCOO]-

394.08115

189.8

[M+CH3COO]-

408.09680

217.6

[M+Na-2H]-

370.05762

177.5

[M]+

349.08240

185.8

[M]-

349.08350

185.8

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

Loracarbef

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe