CID 516298

Chembl368332

Structural Information

Molecular Formula
C36H45F3N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC(=CC(=C2)F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C36H45F3N4O2/c1-2-43-34(20-32(40-43)17-24-15-30(38)19-31(39)16-24)25-11-13-41(14-12-25)21-28-22-42(23-33(28)27-9-6-10-29(37)18-27)35(36(44)45)26-7-4-3-5-8-26/h6,9-10,15-16,18-20,25-26,28,33,35H,2-5,7-8,11-14,17,21-23H2,1H3,(H,44,45)/t28-,33+,35+/m0/s1
InChIKey
QGPWJPTUKNQFRA-GCFSYYHISA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[(3,5-difluorophenyl)methyl]-2-ethylpyrazol-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

622.3495 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.35678 252.5
[M+Na]+ 645.33872 251.6
[M-H]- 621.34222 258.7
[M+NH4]+ 640.38332 249.8
[M+K]+ 661.31266 242.1
[M+H-H2O]+ 605.34676 235.5
[M+HCOO]- 667.34770 252.7
[M+CH3COO]- 681.36335 252.5
[M+Na-2H]- 643.32417 234.3
[M]+ 622.34895 240.4
[M]- 622.35005 240.4
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.