Nafcillin impurity 3 (C19H18N2O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC4=CC=CC=C43)O)C(=O)O)C

InChI

InChI=1S/C19H18N2O5S/c1-19(2)14(18(25)26)21-16(24)13(17(21)27-19)20-15(23)12-10-6-4-3-5-9(10)7-8-11(12)22/h3-8,13-14,17,22H,1-2H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1

InChIKey

INABVSVGOAEBNV-JKIFEVAISA-N

Compound name

(2S,5R,6R)-6-[(2-hydroxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	387.100906	188.1
[M+Na]+	409.082848	192.9
[M-H]-	385.086354	192.0
[M+NH4]+	404.127453	196.1
[M+K]+	425.056788	192.1
[M+H-H2O]+	369.090890	176.5
[M+HCOO]-	431.091831	196.7
[M+CH3COO]-	445.107481	220.4
[M+Na-2H]-	407.068296	186.5
[M]+	386.09308142	199.0
[M]-	386.09417858	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.100906

188.1

[M+Na]+

409.082848

192.9

[M-H]-

385.086354

192.0

[M+NH4]+

404.127453

196.1

[M+K]+

425.056788

192.1

[M+H-H2O]+

369.090890

176.5

[M+HCOO]-

431.091831

196.7

[M+CH3COO]-

445.107481

220.4

[M+Na-2H]-

407.068296

186.5

[M]+

386.09308142

199.0

[M]-

386.09417858

199.0

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

Nafcillin impurity 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe