CID 134282588

Biaryl compound 2

Structural Information

Molecular Formula
C52H50Cl2N6O10
SMILES
CC1=C(C=CC=C1C2=CC=CC(=C2C)COC3=C(C=C(C(=C3)OCC4=CC(=CN=C4)C#N)CNC(C)(CO)C(=O)O)Cl)COC5=C(C=C(C(=C5)OCC6=CC(=CN=C6)C#N)CNC(C)(CO)C(=O)O)Cl
InChI
InChI=1S/C52H50Cl2N6O10/c1-31-37(27-69-47-15-45(67-25-35-11-33(17-55)19-57-21-35)39(13-43(47)53)23-59-51(3,29-61)49(63)64)7-5-9-41(31)42-10-6-8-38(32(42)2)28-70-48-16-46(68-26-36-12-34(18-56)20-58-22-36)40(14-44(48)54)24-60-52(4,30-62)50(65)66/h5-16,19-22,59-62H,23-30H2,1-4H3,(H,63,64)(H,65,66)
InChIKey
JQCFAYBBTOJHLG-UHFFFAOYSA-N
Compound name
2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-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

5
Patents

988.2966 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.30388 297.7
[M+Na]+ 1011.2858 303.8
[M-H]- 987.28932 290.5
[M+NH4]+ 1006.3304 298.1
[M+K]+ 1027.2598 291.4
[M+H-H2O]+ 971.29386 282.2
[M+HCOO]- 1033.2948 298.5
[M+CH3COO]- 1047.3105 300.1
[M+Na-2H]- 1009.2713 311.6
[M]+ 988.29605 317.0
[M]- 988.29715 317.0
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