CID 516181

Chembl369822

Structural Information

Molecular Formula
C33H42ClFN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)Cl)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/C33H42ClFN4O2/c1-4-39-31(18-29(36-39)16-23-8-10-27(34)11-9-23)24-12-14-37(15-13-24)19-26-20-38(32(22(2)3)33(40)41)21-30(26)25-6-5-7-28(35)17-25/h5-11,17-18,22,24,26,30,32H,4,12-16,19-21H2,1-3H3,(H,40,41)/t26-,30+,32+/m0/s1
InChIKey
MXJBFVIZLFDIAO-NNYJQHGCSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-chlorophenyl)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

580.29803 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.30531 242.6
[M+Na]+ 603.28725 244.3
[M-H]- 579.29075 249.4
[M+NH4]+ 598.33185 243.4
[M+K]+ 619.26119 235.7
[M+H-H2O]+ 563.29529 228.6
[M+HCOO]- 625.29623 243.6
[M+CH3COO]- 639.31188 245.1
[M+Na-2H]- 601.27270 227.4
[M]+ 580.29748 239.6
[M]- 580.29858 239.6
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.