CID 3010279

Chembl2112552

Structural Information

Molecular Formula
C32H38ClFN4O2
SMILES
C1CC1C[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)C5=C(N=C(N5)CC6=CC=CC=C6)Cl
InChI
InChI=1S/C32H38ClFN4O2/c33-31-30(35-29(36-31)16-21-5-2-1-3-6-21)23-11-13-37(14-12-23)18-25-19-38(28(32(39)40)15-22-9-10-22)20-27(25)24-7-4-8-26(34)17-24/h1-8,17,22-23,25,27-28H,9-16,18-20H2,(H,35,36)(H,39,40)/t25-,27+,28+/m0/s1
InChIKey
PWRLSGHPANERCD-KJYTXNCISA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.2667 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.27398 227.2
[M+Na]+ 587.25592 230.0
[M-H]- 563.25942 235.0
[M+NH4]+ 582.30052 223.5
[M+K]+ 603.22986 219.8
[M+H-H2O]+ 547.26396 214.9
[M+HCOO]- 609.26490 229.7
[M+CH3COO]- 623.28055 229.7
[M+Na-2H]- 585.24137 215.0
[M]+ 564.26615 223.4
[M]- 564.26725 223.4
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.