CID 6474823

Pge-7119699

Structural Information

Molecular Formula
C39H42FN5O9
SMILES
C[C@@H]([C@@H]1CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)NC/C=C/C5=C(N6[C@H](CC5)[C@@H](C6=O)NC(=O)COC7=CC=CC=C7)C(=O)O
InChI
InChI=1S/C39H42FN5O9/c1-21(23-14-16-43(18-23)34-28(40)17-26-33(36(34)53-2)44(24-11-12-24)19-27(35(26)47)38(49)50)41-15-6-7-22-10-13-29-31(37(48)45(29)32(22)39(51)52)42-30(46)20-54-25-8-4-3-5-9-25/h3-9,17,19,21,23-24,29,31,41H,10-16,18,20H2,1-2H3,(H,42,46)(H,49,50)(H,51,52)/b7-6+/t21-,23+,29+,31-/m0/s1
InChIKey
YXRPDSMLHDHCLD-ORLUZABISA-N
Compound name
7-[(3R)-3-[(1S)-1-[[(E)-3-[(6R,7S)-2-carboxy-8-oxo-7-[(2-phenoxyacetyl)amino]-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]amino]ethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.29663 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.30391 269.9
[M+Na]+ 766.28585 267.5
[M-H]- 742.28935 276.2
[M+NH4]+ 761.33045 252.9
[M+K]+ 782.25979 265.9
[M+H-H2O]+ 726.29389 253.3
[M+HCOO]- 788.29483 272.2
[M+CH3COO]- 802.31048 291.9
[M+Na-2H]- 764.27130 266.1
[M]+ 743.29608 271.8
[M]- 743.29718 271.8
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.