CID 11672208

Schembl9416051

Structural Information

Molecular Formula
C32H29F2N5O9S2
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCN(CC4)C(=O)OCC5=C(N6[C@@H]([C@@H](C6=O)NC(=O)CC7=CC=CS7)SC5)C(=O)O)F)C(=O)O
InChI
InChI=1S/C32H29F2N5O9S2/c33-20-11-18-25(38(16-3-4-16)12-19(27(18)41)30(43)44)22(34)26(20)36-5-7-37(8-6-36)32(47)48-13-15-14-50-29-23(28(42)39(29)24(15)31(45)46)35-21(40)10-17-2-1-9-49-17/h1-2,9,11-12,16,23,29H,3-8,10,13-14H2,(H,35,40)(H,43,44)(H,45,46)/t23-,29-/m1/s1
InChIKey
XEKHRWZGVAICLA-RNWIMVQKSA-N
Compound name
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)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

1
Patents

729.13745 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.14473 247.0
[M+Na]+ 752.12667 245.8
[M-H]- 728.13017 249.6
[M+NH4]+ 747.17127 230.5
[M+K]+ 768.10061 243.1
[M+H-H2O]+ 712.13471 232.3
[M+HCOO]- 774.13565 240.4
[M+CH3COO]- 788.15130 278.1
[M+Na-2H]- 750.11212 239.5
[M]+ 729.13690 258.4
[M]- 729.13800 258.4
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

patents stripe