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 274.5
[M+Na]+ 922.23806 279.8
[M-H]- 898.24156 277.3
[M+NH4]+ 917.28266 264.5
[M+K]+ 938.21200 272.1
[M+H-H2O]+ 882.24610 253.2
[M+HCOO]- 944.24704 270.8
[M+CH3COO]- 958.26269 295.2
[M+Na-2H]- 920.22351 266.2
[M]+ 899.24829 272.5
[M]- 899.24939 272.5
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

patents stripe