Cefoxitin (C16H17N3O7S2)

Structural Information

Molecular Formula

SMILES

CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3

InChI

InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1

InChIKey

WZOZEZRFJCJXNZ-ZBFHGGJFSA-N

Compound name

(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-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]+	428.058056	191.0
[M+Na]+	450.039998	190.5
[M-H]-	426.043504	192.3
[M+NH4]+	445.084603	194.9
[M+K]+	466.013938	191.5
[M+H-H2O]+	410.048040	177.9
[M+HCOO]-	472.048981	195.9
[M+CH3COO]-	486.064631	225.9
[M+Na-2H]-	448.025446	188.7
[M]+	427.05023142	202.7
[M]-	427.05132858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.058056

191.0

[M+Na]+

450.039998

190.5

[M-H]-

426.043504

192.3

[M+NH4]+

445.084603

194.9

[M+K]+

466.013938

191.5

[M+H-H2O]+

410.048040

177.9

[M+HCOO]-

472.048981

195.9

[M+CH3COO]-

486.064631

225.9

[M+Na-2H]-

448.025446

188.7

[M]+

427.05023142

202.7

[M]-

427.05132858

202.7

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

Cefoxitin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe