PubChemLite - Dicloxacillin (C19H17Cl2N3O5S)

Structural Information

Molecular Formula

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

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]+	470.03388	196.1
[M+Na]+	492.01582	204.0
[M-H]-	468.01932	203.9
[M+NH4]+	487.06042	202.0
[M+K]+	507.98976	202.7
[M+H-H2O]+	452.02386	187.1
[M+HCOO]-	514.02480	198.0
[M+CH3COO]-	528.04045	232.9
[M+Na-2H]-	490.00127	190.7
[M]+	469.02605	212.9
[M]-	469.02715	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.03388

196.1

[M+Na]+

492.01582

204.0

[M-H]-

468.01932

203.9

[M+NH4]+

487.06042

202.0

[M+K]+

507.98976

202.7

[M+H-H2O]+

452.02386

187.1

[M+HCOO]-

514.02480

198.0

[M+CH3COO]-

528.04045

232.9

[M+Na-2H]-

490.00127

190.7

[M]+

469.02605

212.9

[M]-

469.02715

212.9

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

Dicloxacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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