CID 16077303

(6r,7r)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-7-quinolyl)piperazin-1-yl]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C33H32FN5O7S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC5=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/C33H32FN5O7S/c34-23-13-21-24(38(20-6-7-20)16-22(29(21)41)32(43)44)14-25(23)37-10-8-36(9-11-37)15-19-17-47-31-27(30(42)39(31)28(19)33(45)46)35-26(40)12-18-4-2-1-3-5-18/h1-5,13-14,16,20,27,31H,6-12,15,17H2,(H,35,40)(H,43,44)(H,45,46)/t27-,31-/m1/s1
InChIKey
NESALWSWEOBRLS-DLFZDVPBSA-N
Compound name
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-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

2
References

1
Patents

661.2006 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.20788 250.3
[M+Na]+ 684.18982 250.5
[M-H]- 660.19332 254.1
[M+NH4]+ 679.23442 234.2
[M+K]+ 700.16376 246.9
[M+H-H2O]+ 644.19786 232.1
[M+HCOO]- 706.19880 247.3
[M+CH3COO]- 720.21445 248.9
[M+Na-2H]- 682.17527 243.0
[M]+ 661.20005 257.6
[M]- 661.20115 257.6
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

patents stripe