CID 3010275

Chembl2112558

Structural Information

Molecular Formula
C35H45FN4O2
SMILES
CCC1=C(N=C(N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](CC6CCC6)C(=O)O
InChI
InChI=1S/C35H45FN4O2/c1-2-31-34(38-33(37-31)19-25-8-4-3-5-9-25)26-14-16-39(17-15-26)21-28-22-40(32(35(41)42)18-24-10-6-11-24)23-30(28)27-12-7-13-29(36)20-27/h3-5,7-9,12-13,20,24,26,28,30,32H,2,6,10-11,14-19,21-23H2,1H3,(H,37,38)(H,41,42)/t28-,30+,32+/m0/s1
InChIKey
DMVQIIYWBFYARK-QTKNLHBISA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-5-ethyl-1H-imidazol-4-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

572.35266 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.35994 238.1
[M+Na]+ 595.34188 235.2
[M-H]- 571.34538 245.0
[M+NH4]+ 590.38648 230.9
[M+K]+ 611.31582 229.9
[M+H-H2O]+ 555.34992 218.4
[M+HCOO]- 617.35086 240.8
[M+CH3COO]- 631.36651 238.7
[M+Na-2H]- 593.32733 223.2
[M]+ 572.35211 237.1
[M]- 572.35321 237.1
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.