Cefivitril (C15H15N7O4S3)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CS/C=C\C#N)SC2)C(=O)O

InChI

InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1

InChIKey

JXHWKLWIYBATLL-GMIKGCRTSA-N

Compound name

(6R,7R)-7-[[2-[(Z)-2-cyanoethenyl]sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-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]+	454.042036	190.2
[M+Na]+	476.023978	193.4
[M-H]-	452.027484	187.1
[M+NH4]+	471.068583	188.0
[M+K]+	491.997918	193.3
[M+H-H2O]+	436.032020	170.5
[M+HCOO]-	498.032961	184.5
[M+CH3COO]-	512.048611	235.2
[M+Na-2H]-	474.009426	186.0
[M]+	453.03421142	194.2
[M]-	453.03530858	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.042036

190.2

[M+Na]+

476.023978

193.4

[M-H]-

452.027484

187.1

[M+NH4]+

471.068583

188.0

[M+K]+

491.997918

193.3

[M+H-H2O]+

436.032020

170.5

[M+HCOO]-

498.032961

184.5

[M+CH3COO]-

512.048611

235.2

[M+Na-2H]-

474.009426

186.0

[M]+

453.03421142

194.2

[M]-

453.03530858

194.2

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

Cefivitril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe