CID 516353

Chembl367838

Structural Information

Molecular Formula
C37H49FN4O2
SMILES
CCN1C(=CC(=N1)CCC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C37H49FN4O2/c1-2-42-35(23-33(39-42)17-16-27-10-5-3-6-11-27)28-18-20-40(21-19-28)24-31-25-41(26-34(31)30-14-9-15-32(38)22-30)36(37(43)44)29-12-7-4-8-13-29/h3,5-6,9-11,14-15,22-23,28-29,31,34,36H,2,4,7-8,12-13,16-21,24-26H2,1H3,(H,43,44)/t31-,34+,36+/m0/s1
InChIKey
DXAUQEOHONCARU-FFPQSLRISA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(2-phenylethyl)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

600.384 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.39128 247.5
[M+Na]+ 623.37322 244.1
[M-H]- 599.37672 255.3
[M+NH4]+ 618.41782 245.1
[M+K]+ 639.34716 235.5
[M+H-H2O]+ 583.38126 231.5
[M+HCOO]- 645.38220 249.4
[M+CH3COO]- 659.39785 247.6
[M+Na-2H]- 621.35867 231.4
[M]+ 600.38345 236.4
[M]- 600.38455 236.4
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.