CID 3075693

Ketocillin sodium

Structural Information

Molecular Formula
C24H24N2O5S
SMILES
CC(C1=CC(=CC=C1)C(=O)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/C24H24N2O5S/c1-13(15-10-7-11-16(12-15)18(27)14-8-5-4-6-9-14)20(28)25-17-21(29)26-19(23(30)31)24(2,3)32-22(17)26/h4-13,17,19,22H,1-3H3,(H,25,28)(H,30,31)/t13?,17-,19+,22-/m1/s1
InChIKey
JLOOODOIQPSLMR-MFUJSFOSSA-N
Compound name
(2S,5R,6R)-6-[2-(3-benzoylphenyl)propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1406 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.14788 209.4
[M+Na]+ 475.12982 211.0
[M-H]- 451.13332 215.9
[M+NH4]+ 470.17442 213.4
[M+K]+ 491.10376 210.8
[M+H-H2O]+ 435.13786 195.9
[M+HCOO]- 497.13880 217.5
[M+CH3COO]- 511.15445 234.6
[M+Na-2H]- 473.11527 203.4
[M]+ 452.14005 219.8
[M]- 452.14115 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.