CID 18381

Dicloxacillin

Structural Information

Molecular Formula
C19H17Cl2N3O5S
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI
InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
InChIKey
YFAGHNZHGGCZAX-JKIFEVAISA-N
Compound name
(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

805
References

37613
Patents

469.0266 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.03388 197.5
[M+Na]+ 492.01582 204.1
[M+NH4]+ 487.06042 200.1
[M+K]+ 507.98976 201.7
[M-H]- 468.01932 197.6
[M+Na-2H]- 490.00127 197.9
[M]+ 469.02605 198.2
[M]- 469.02715 198.2
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