CID 516183

Chembl367901

Structural Information

Molecular Formula
C35H41F7N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(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/C35H41F7N4O2/c1-4-46-31(17-29(43-46)14-22-12-26(34(37,38)39)16-27(13-22)35(40,41)42)23-8-10-44(11-9-23)18-25-19-45(32(21(2)3)33(47)48)20-30(25)24-6-5-7-28(36)15-24/h5-7,12-13,15-17,21,23,25,30,32H,4,8-11,14,18-20H2,1-3H3,(H,47,48)/t25-,30+,32+/m0/s1
InChIKey
GLLOSAKUXNYYDK-YAFDPGIASA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[[3,5-bis(trifluoromethyl)phenyl]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

682.31177 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.31905 260.4
[M+Na]+ 705.30099 262.7
[M-H]- 681.30449 260.7
[M+NH4]+ 700.34559 256.7
[M+K]+ 721.27493 253.8
[M+H-H2O]+ 665.30903 243.4
[M+HCOO]- 727.30997 256.1
[M+CH3COO]- 741.32562 272.6
[M+Na-2H]- 703.28644 244.2
[M]+ 682.31122 249.1
[M]- 682.31232 249.1
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.