CID 516178

Chembl176391

Structural Information

Molecular Formula
C33H41F3N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC(=C(C=C2)F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C33H41F3N4O2/c1-4-40-31(17-27(37-40)14-22-8-9-29(35)30(36)15-22)23-10-12-38(13-11-23)18-25-19-39(32(21(2)3)33(41)42)20-28(25)24-6-5-7-26(34)16-24/h5-9,15-17,21,23,25,28,32H,4,10-14,18-20H2,1-3H3,(H,41,42)/t25-,28+,32+/m0/s1
InChIKey
KEJUVQKLDUSQJY-AAMSNGAJSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(3,4-difluorophenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.3182 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.32548 243.0
[M+Na]+ 605.30742 245.0
[M-H]- 581.31092 247.9
[M+NH4]+ 600.35202 242.9
[M+K]+ 621.28136 236.5
[M+H-H2O]+ 565.31546 227.8
[M+HCOO]- 627.31640 246.5
[M+CH3COO]- 641.33205 258.1
[M+Na-2H]- 603.29287 226.4
[M]+ 582.31765 236.2
[M]- 582.31875 236.2
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.