PubChemLite - Oxetacillin (C19H23N3O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=C(C=C4)O)C(=O)O)C

InChI

InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12-,13+,16-/m1/s1

InChIKey

MFSKHDSIPVDCDE-NFFDBFGFSA-N

Compound name

(2S,5R,6R)-6-[(4R)-4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-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]+	406.14311	192.9
[M+Na]+	428.12505	198.9
[M-H]-	404.12855	196.2
[M+NH4]+	423.16965	200.5
[M+K]+	444.09899	197.2
[M+H-H2O]+	388.13309	183.8
[M+HCOO]-	450.13403	197.6
[M+CH3COO]-	464.14968	219.5
[M+Na-2H]-	426.11050	186.5
[M]+	405.13528	202.7
[M]-	405.13638	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.14311

192.9

[M+Na]+

428.12505

198.9

[M-H]-

404.12855

196.2

[M+NH4]+

423.16965

200.5

[M+K]+

444.09899

197.2

[M+H-H2O]+

388.13309

183.8

[M+HCOO]-

450.13403

197.6

[M+CH3COO]-

464.14968

219.5

[M+Na-2H]-

426.11050

186.5

[M]+

405.13528

202.7

[M]-

405.13638

202.7

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

Oxetacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe