PubChemLite - Cefazolin (C14H14N8O4S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O

InChI

InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1

InChIKey

MLYYVTUWGNIJIB-BXKDBHETSA-N

Compound name

(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]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]+	455.03731	186.3
[M+Na]+	477.01925	192.6
[M-H]-	453.02275	186.5
[M+NH4]+	472.06385	184.5
[M+K]+	492.99319	189.5
[M+H-H2O]+	437.02729	174.3
[M+HCOO]-	499.02823	185.2
[M+CH3COO]-	513.04388	191.6
[M+Na-2H]-	475.00470	182.2
[M]+	454.02948	198.2
[M]-	454.03058	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.03731

186.3

[M+Na]+

477.01925

192.6

[M-H]-

453.02275

186.5

[M+NH4]+

472.06385

184.5

[M+K]+

492.99319

189.5

[M+H-H2O]+

437.02729

174.3

[M+HCOO]-

499.02823

185.2

[M+CH3COO]-

513.04388

191.6

[M+Na-2H]-

475.00470

182.2

[M]+

454.02948

198.2

[M]-

454.03058

198.2

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

Cefazolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe