PubChemLite - (7r)-7-(4-carboxylatobutanamido)cephalosporanate (C15H18N2O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O

InChI

InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1

InChIKey

IXUSDMGLUJZNFO-BXUZGUMPSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-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]+	387.08568	184.7
[M+Na]+	409.06762	184.4
[M-H]-	385.07112	182.8
[M+NH4]+	404.11222	186.7
[M+K]+	425.04156	186.8
[M+H-H2O]+	369.07566	170.8
[M+HCOO]-	431.07660	191.1
[M+CH3COO]-	445.09225	219.5
[M+Na-2H]-	407.05307	179.7
[M]+	386.07785	196.4
[M]-	386.07895	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.08568

184.7

[M+Na]+

409.06762

184.4

[M-H]-

385.07112

182.8

[M+NH4]+

404.11222

186.7

[M+K]+

425.04156

186.8

[M+H-H2O]+

369.07566

170.8

[M+HCOO]-

431.07660

191.1

[M+CH3COO]-

445.09225

219.5

[M+Na-2H]-

407.05307

179.7

[M]+

386.07785

196.4

[M]-

386.07895

196.4

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

(7r)-7-(4-carboxylatobutanamido)cephalosporanate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe