CID 3010276

Chembl2112557

Structural Information

Molecular Formula
C33H40ClFN4O2
SMILES
C1CC(C1)C[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/C33H40ClFN4O2/c34-32-31(36-30(37-32)17-23-6-2-1-3-7-23)24-12-14-38(15-13-24)19-26-20-39(29(33(40)41)16-22-8-4-9-22)21-28(26)25-10-5-11-27(35)18-25/h1-3,5-7,10-11,18,22,24,26,28-29H,4,8-9,12-17,19-21H2,(H,36,37)(H,40,41)/t26-,28+,29+/m0/s1
InChIKey
LAMVCVCMNGYVFR-WIIGKZCBSA-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-cyclobutylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.2824 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.28968 233.3
[M+Na]+ 601.27162 232.3
[M-H]- 577.27512 240.2
[M+NH4]+ 596.31622 227.0
[M+K]+ 617.24556 226.1
[M+H-H2O]+ 561.27966 213.8
[M+HCOO]- 623.28060 232.5
[M+CH3COO]- 637.29625 234.5
[M+Na-2H]- 599.25707 219.2
[M]+ 578.28185 234.2
[M]- 578.28295 234.2
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.