CID 516176

Chembl176850

Structural Information

Molecular Formula
C33H42F2N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC(=CC=C2)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/C33H42F2N4O2/c1-4-39-31(18-29(36-39)16-23-7-5-9-27(34)15-23)24-11-13-37(14-12-24)19-26-20-38(32(22(2)3)33(40)41)21-30(26)25-8-6-10-28(35)17-25/h5-10,15,17-18,22,24,26,30,32H,4,11-14,16,19-21H2,1-3H3,(H,40,41)/t26-,30+,32+/m0/s1
InChIKey
MZQIEEBUCHJUJU-NNYJQHGCSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-fluorophenyl)methyl]pyrazol-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

564.3276 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.33488 239.2
[M+Na]+ 587.31682 240.3
[M-H]- 563.32032 245.1
[M+NH4]+ 582.36142 239.7
[M+K]+ 603.29076 232.3
[M+H-H2O]+ 547.32486 224.7
[M+HCOO]- 609.32580 243.8
[M+CH3COO]- 623.34145 241.6
[M+Na-2H]- 585.30227 224.0
[M]+ 564.32705 233.0
[M]- 564.32815 233.0
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.