CID 9873954

Lamectacin

Structural Information

Molecular Formula
C26H19Cl3N2O6S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)COC4=C(C=CC(=C4)Cl)OC5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C26H19Cl3N2O6S2/c27-14-3-5-18(17(29)8-14)37-19-6-4-15(28)9-20(19)36-11-13-12-39-25-22(24(33)31(25)23(13)26(34)35)30-21(32)10-16-2-1-7-38-16/h1-9,22,25H,10-12H2,(H,30,32)(H,34,35)/t22-,25-/m1/s1
InChIKey
XKYWDADJBIQZBT-RCZVLFRGSA-N
Compound name
(6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-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

623.97504 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.98232 221.6
[M+Na]+ 646.96426 230.5
[M+NH4]+ 642.00886 223.9
[M+K]+ 662.93820 223.3
[M-H]- 622.96776 224.0
[M+Na-2H]- 644.94971 225.0
[M]+ 623.97449 224.0
[M]- 623.97559 224.0
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.