CID 508175

Chembl421380

Structural Information

Molecular Formula
C44H51F2N5O9
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC(F)F)C(=O)NCCC2=CC=C(C=C2)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C44H51F2N5O9/c1-25(2)24-59-44(57)50-39(26(3)4)42(54)51-23-31(60-37-21-33(28-9-7-6-8-10-28)48-34-19-30(58-5)15-16-32(34)37)20-36(51)41(53)49-35(22-38(45)46)40(52)47-18-17-27-11-13-29(14-12-27)43(55)56/h6-16,19,21,25-26,31,35-36,38-39H,17-18,20,22-24H2,1-5H3,(H,47,52)(H,49,53)(H,50,57)(H,55,56)/t31-,35?,36+,39+/m1/s1
InChIKey
RJXGGMVKFQHMCK-ZPUWJPBVSA-N
Compound name
4-[2-[[4,4-difluoro-2-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

831.3655 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.37278 278.9
[M+Na]+ 854.35472 284.2
[M-H]- 830.35822 282.5
[M+NH4]+ 849.39932 282.8
[M+K]+ 870.32866 273.4
[M+H-H2O]+ 814.36276 256.3
[M+HCOO]- 876.36370 283.3
[M+CH3COO]- 890.37935 309.6
[M+Na-2H]- 852.34017 301.9
[M]+ 831.36495 318.2
[M]- 831.36605 318.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.