CID 5276160

2-[[2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoxalin-6-yl]-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C50H44ClN7O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC7=NC=C(N=C7C=C6)C8=C(C=CC(=C8)C(=O)N9CCCC9)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C50H44ClN7O5/c51-34-13-8-29(9-14-34)37-16-10-32(49(61)57-20-4-5-21-57)22-39(37)45-28-53-42-23-30(11-17-41(42)54-45)47-55-43-24-31(12-19-46(43)58(47)35-6-2-1-3-7-35)48(60)56-44(50(62)63)25-33-27-52-40-18-15-36(59)26-38(33)40/h8-19,22-24,26-28,35,44,52,59H,1-7,20-21,25H2,(H,56,60)(H,62,63)
InChIKey
INRQGSOSNYKXON-UHFFFAOYSA-N
Compound name
2-[[2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.30927 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.31655 255.1
[M+Na]+ 880.29849 253.3
[M-H]- 856.30199 268.2
[M+NH4]+ 875.34309 244.0
[M+K]+ 896.27243 247.5
[M+H-H2O]+ 840.30653 241.5
[M+HCOO]- 902.30747 251.7
[M+CH3COO]- 916.32312 253.9
[M+Na-2H]- 878.28394 231.5
[M]+ 857.30872 263.2
[M]- 857.30982 263.2
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

No patent data available for this compound.