CID 16077304

Chembl219053

Structural Information

Molecular Formula
C34H32FN5O9S
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)O)F)C(=O)O
InChI
InChI=1S/C34H32FN5O9S/c35-23-13-21-24(39(20-6-7-20)15-22(29(21)42)32(44)45)14-25(23)37-8-10-38(11-9-37)34(48)49-16-19-17-50-31-27(30(43)40(31)28(19)33(46)47)36-26(41)12-18-4-2-1-3-5-18/h1-5,13-15,20,27,31H,6-12,16-17H2,(H,36,41)(H,44,45)(H,46,47)/t27-,31-/m1/s1
InChIKey
PMDUIKFQYRJGFG-DLFZDVPBSA-N
Compound name
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.1905 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.19778 256.3
[M+Na]+ 728.17972 254.6
[M-H]- 704.18322 259.7
[M+NH4]+ 723.22432 238.1
[M+K]+ 744.15366 253.0
[M+H-H2O]+ 688.18776 238.3
[M+HCOO]- 750.18870 252.2
[M+CH3COO]- 764.20435 278.4
[M+Na-2H]- 726.16517 248.9
[M]+ 705.18995 265.1
[M]- 705.19105 265.1
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.