CID 67273740

Ar-h086959 free acid

Structural Information

Molecular Formula
C36H39F2N3O7S
SMILES
C1CCC(CC1)C[C@H](C(=O)O)NC(=O)CNC(=O)COC2=CC=C(C=C2)[C@@H]3[C@H](C(=O)N3C4=CC=C(C=C4)F)SC[C@@H](C5=CC=C(C=C5)F)O
InChI
InChI=1S/C36H39F2N3O7S/c37-25-10-6-23(7-11-25)30(42)21-49-34-33(41(35(34)45)27-14-12-26(38)13-15-27)24-8-16-28(17-9-24)48-20-32(44)39-19-31(43)40-29(36(46)47)18-22-4-2-1-3-5-22/h6-17,22,29-30,33-34,42H,1-5,18-21H2,(H,39,44)(H,40,43)(H,46,47)/t29-,30+,33-,34-/m1/s1
InChIKey
FNTLQLXIDNNELB-GBWWDHKLSA-N
Compound name
(2R)-3-cyclohexyl-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

695.2477 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.25498 263.6
[M+Na]+ 718.23692 263.9
[M+NH4]+ 713.28152 259.7
[M+K]+ 734.21086 259.9
[M-H]- 694.24042 262.9
[M+Na-2H]- 716.22237 263.4
[M]+ 695.24715 261.9
[M]- 695.24825 261.9
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