CID 3071419

7-(r-2-amino-2-(3-chloro-4-hydroxyphenyl)acetamido)-3-methylthio-3-cephem-4-carboxylic acid

Structural Information

Molecular Formula
C16H16ClN3O5S2
SMILES
CSC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)O)Cl)N)SC1)C(=O)O
InChI
InChI=1S/C16H16ClN3O5S2/c1-26-9-5-27-15-11(14(23)20(15)12(9)16(24)25)19-13(22)10(18)6-2-3-8(21)7(17)4-6/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10?,11-,15-/m1/s1
InChIKey
ZYSLMYVNRJALOB-HUFXEGEASA-N
Compound name
(6R,7R)-7-[[2-amino-2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-3-methylsulfanyl-8-oxo-5-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

429.022 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.02928 185.8
[M+Na]+ 452.01122 187.2
[M-H]- 428.01472 186.4
[M+NH4]+ 447.05582 187.2
[M+K]+ 467.98516 185.1
[M+H-H2O]+ 412.01926 172.5
[M+HCOO]- 474.02020 184.2
[M+CH3COO]- 488.03585 227.6
[M+Na-2H]- 449.99667 181.8
[M]+ 429.02145 195.4
[M]- 429.02255 195.4
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.