CID 16077305

Chembl219054

Structural Information

Molecular Formula
C47H42FN5O9S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(=O)OCC5=C(N6[C@@H]([C@@H](C6=O)NC(=O)CC7=CC=CC=C7)SC5)C(=O)OC(C8=CC=CC=C8)C9=CC=CC=C9)F)C(=O)O
InChI
InChI=1S/C47H42FN5O9S/c48-35-23-33-36(52(32-16-17-32)25-34(41(33)55)45(57)58)24-37(35)50-18-20-51(21-19-50)47(60)61-26-31-27-63-44-39(49-38(54)22-28-10-4-1-5-11-28)43(56)53(44)40(31)46(59)62-42(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,23-25,32,39,42,44H,16-22,26-27H2,(H,49,54)(H,57,58)/t39-,44-/m1/s1
InChIKey
ASFFRIYANBRHOI-CKQCAZSUSA-N
Compound name
7-[4-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

871.26874 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.27602 276.9
[M+Na]+ 894.25796 271.2
[M-H]- 870.26146 284.1
[M+NH4]+ 889.30256 252.2
[M+K]+ 910.23190 271.7
[M+H-H2O]+ 854.26600 256.0
[M+HCOO]- 916.26694 271.8
[M+CH3COO]- 930.28259 271.7
[M+Na-2H]- 892.24341 273.6
[M]+ 871.26819 283.7
[M]- 871.26929 283.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.