CID 131667603

Cefadroxil sulfoxide

Structural Information

Molecular Formula
C16H17N3O6S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)S(=O)C1)C(=O)O
InChI
InChI=1S/C16H17N3O6S/c1-7-6-26(25)15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-,26?/m1/s1
InChIKey
RBSBDDABBADQFV-HVOGBVHVSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.0838 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.091076 186.7
[M+Na]+ 402.073018 188.7
[M-H]- 378.076524 188.4
[M+NH4]+ 397.117623 188.9
[M+K]+ 418.046958 189.3
[M+H-H2O]+ 362.081060 171.7
[M+HCOO]- 424.082001 194.9
[M+CH3COO]- 438.097651 222.4
[M+Na-2H]- 400.058466 182.4
[M]+ 379.08325142 194.2
[M]- 379.08434858 194.2
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.