PubChemLite - Latamoxef (C20H20N6O9S)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O

InChI

InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

InChIKey

JWCSIUVGFCSJCK-CAVRMKNVSA-N

Compound name

(6R,7R)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-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]+	521.10854	215.3
[M+Na]+	543.09048	216.0
[M-H]-	519.09398	215.7
[M+NH4]+	538.13508	208.3
[M+K]+	559.06442	219.2
[M+H-H2O]+	503.09852	200.6
[M+HCOO]-	565.09946	216.7
[M+CH3COO]-	579.11511	241.6
[M+Na-2H]-	541.07593	211.7
[M]+	520.10071	228.5
[M]-	520.10181	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10854

215.3

[M+Na]+

543.09048

216.0

[M-H]-

519.09398

215.7

[M+NH4]+

538.13508

208.3

[M+K]+

559.06442

219.2

[M+H-H2O]+

503.09852

200.6

[M+HCOO]-

565.09946

216.7

[M+CH3COO]-

579.11511

241.6

[M+Na-2H]-

541.07593

211.7

[M]+

520.10071

228.5

[M]-

520.10181

228.5

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

Latamoxef

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe