CID 516312

Chembl173479

Structural Information

Molecular Formula
C42H51FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3=CC=CC=C3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C7CCCCC7)C(=O)O
InChI
InChI=1S/C42H51FN4O3/c1-2-47-40(26-36(44-47)24-30-16-18-38(19-17-30)50-37-14-7-4-8-15-37)31-20-22-45(23-21-31)27-34-28-46(29-39(34)33-12-9-13-35(43)25-33)41(42(48)49)32-10-5-3-6-11-32/h4,7-9,12-19,25-26,31-32,34,39,41H,2-3,5-6,10-11,20-24,27-29H2,1H3,(H,48,49)/t34-,39+,41+/m0/s1
InChIKey
MEIWEAHNGJVULN-NXLXXTAESA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.39453 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.40181 260.5
[M+Na]+ 701.38375 256.2
[M-H]- 677.38725 271.0
[M+NH4]+ 696.42835 254.2
[M+K]+ 717.35769 247.7
[M+H-H2O]+ 661.39179 243.2
[M+HCOO]- 723.39273 261.7
[M+CH3COO]- 737.40838 259.4
[M+Na-2H]- 699.36920 243.8
[M]+ 678.39398 249.9
[M]- 678.39508 249.9
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.