CID 6196

Oxacillin

Structural Information

Molecular Formula
C19H19N3O5S
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

compound 2d structure
7
Annotation Hits

4239
References

47285
Patents

401.10455 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11183 190.2
[M+Na]+ 424.09377 195.5
[M-H]- 400.09727 198.1
[M+NH4]+ 419.13837 196.7
[M+K]+ 440.06771 196.5
[M+H-H2O]+ 384.10181 179.0
[M+HCOO]- 446.10275 201.1
[M+CH3COO]- 460.11840 223.5
[M+Na-2H]- 422.07922 186.1
[M]+ 401.10400 203.4
[M]- 401.10510 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe