CID 516313

Chembl176528

Structural Information

Molecular Formula
C36H47FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)O)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C36H47FN4O3/c1-2-41-34(21-31(38-41)19-25-11-13-32(42)14-12-25)26-15-17-39(18-16-26)22-29-23-40(24-33(29)28-9-6-10-30(37)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35,42H,2-5,7-8,15-19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKey
RXLHNEPWLCJVNN-HMQVCXRFSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-hydroxyphenyl)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

602.3632 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.37048 245.7
[M+Na]+ 625.35242 243.0
[M-H]- 601.35592 253.1
[M+NH4]+ 620.39702 242.9
[M+K]+ 641.32636 234.9
[M+H-H2O]+ 585.36046 230.8
[M+HCOO]- 647.36140 246.8
[M+CH3COO]- 661.37705 245.9
[M+Na-2H]- 623.33787 229.7
[M]+ 602.36265 234.7
[M]- 602.36375 234.7
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.