Oxacillin (C19H19N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O

InChI

InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1

InChIKey

UWYHMGVUTGAWSP-JKIFEVAISA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-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]+	402.111826	190.2
[M+Na]+	424.093768	195.5
[M-H]-	400.097274	198.1
[M+NH4]+	419.138373	196.7
[M+K]+	440.067708	196.5
[M+H-H2O]+	384.101810	179.0
[M+HCOO]-	446.102751	201.1
[M+CH3COO]-	460.118401	223.5
[M+Na-2H]-	422.079216	186.1
[M]+	401.10400142	203.4
[M]-	401.10509858	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.111826

190.2

[M+Na]+

424.093768

195.5

[M-H]-

400.097274

198.1

[M+NH4]+

419.138373

196.7

[M+K]+

440.067708

196.5

[M+H-H2O]+

384.101810

179.0

[M+HCOO]-

446.102751

201.1

[M+CH3COO]-

460.118401

223.5

[M+Na-2H]-

422.079216

186.1

[M]+

401.10400142

203.4

[M]-

401.10509858

203.4

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

Oxacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe