CID 134298944

Biaryl compound 1

Structural Information

Molecular Formula
C49H43Cl2N5O8
SMILES
CC1=C(C=CC=C1C2=CC=CC(=C2C)COC3=C(C=C(C(=C3)OCC4=CC(=CN=C4)C#N)C(=O)C)Cl)COC5=C(C=C(C(=C5)OCC6=CC(=CN=C6)C#N)CNC(C)(CO)C(=O)O)Cl
InChI
InChI=1S/C49H43Cl2N5O8/c1-29-36(26-63-46-15-44(61-24-34-11-32(17-52)19-54-21-34)38(13-42(46)50)23-56-49(4,28-57)48(59)60)7-5-9-39(29)40-10-6-8-37(30(40)2)27-64-47-16-45(41(31(3)58)14-43(47)51)62-25-35-12-33(18-53)20-55-22-35/h5-16,19-22,56-57H,23-28H2,1-4H3,(H,59,60)
InChIKey
LBEJCLGFPBJTDE-UHFFFAOYSA-N
Compound name
2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyanopyridin-3-yl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

899.24884 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.25612 283.2
[M+Na]+ 922.23806 293.4
[M+NH4]+ 917.28266 279.5
[M+K]+ 938.21200 290.4
[M-H]- 898.24156 278.5
[M+Na-2H]- 920.22351 299.0
[M]+ 899.24829 282.7
[M]- 899.24939 282.7
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