CID 516188

Chembl176655

Structural Information

Molecular Formula
C32H42FN5O2
SMILES
CCN1C(=CC(=N1)CC2=CN=CC=C2)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/C32H42FN5O2/c1-4-38-30(17-28(35-38)15-23-7-6-12-34-18-23)24-10-13-36(14-11-24)19-26-20-37(31(22(2)3)32(39)40)21-29(26)25-8-5-9-27(33)16-25/h5-9,12,16-18,22,24,26,29,31H,4,10-11,13-15,19-21H2,1-3H3,(H,39,40)/t26-,29+,31+/m0/s1
InChIKey
JJPCMURNTDRPSJ-QRLJAKNQSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-(pyridin-3-ylmethyl)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

547.3323 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.33958 234.3
[M+Na]+ 570.32152 234.8
[M-H]- 546.32502 240.1
[M+NH4]+ 565.36612 233.9
[M+K]+ 586.29546 227.3
[M+H-H2O]+ 530.32956 219.8
[M+HCOO]- 592.33050 239.0
[M+CH3COO]- 606.34615 236.7
[M+Na-2H]- 568.30697 220.9
[M]+ 547.33175 228.7
[M]- 547.33285 228.7
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.