CID 487710

Pge-7594630

Structural Information

Molecular Formula
C36H38FN5O9S
SMILES
C[C@@H]([C@@H]1CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)NCC5=C(N6C([C@@H](C6=O)NC(=O)COC7=CC=CC=C7)SC5)C(=O)O
InChI
InChI=1S/C36H38FN5O9S/c1-18(38-13-20-17-52-34-27(33(45)42(34)28(20)36(48)49)39-26(43)16-51-22-6-4-3-5-7-22)19-10-11-40(14-19)30-25(37)12-23-29(32(30)50-2)41(21-8-9-21)15-24(31(23)44)35(46)47/h3-7,12,15,18-19,21,27,34,38H,8-11,13-14,16-17H2,1-2H3,(H,39,43)(H,46,47)(H,48,49)/t18-,19+,27+,34?/m0/s1
InChIKey
TWPOWQLEYDPZAS-DSMAFRKESA-N
Compound name
(7R)-3-[[[(1S)-1-[(3R)-1-(3-carboxy-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]amino]methyl]-8-oxo-7-[(2-phenoxyacetyl)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

735.2374 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.24468 257.3
[M+Na]+ 758.22662 254.4
[M-H]- 734.23012 262.9
[M+NH4]+ 753.27122 241.0
[M+K]+ 774.20056 253.8
[M+H-H2O]+ 718.23466 241.9
[M+HCOO]- 780.23560 256.4
[M+CH3COO]- 794.25125 287.8
[M+Na-2H]- 756.21207 263.7
[M]+ 735.23685 273.5
[M]- 735.23795 273.5
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.