CID 516287

Chembl349974

Structural Information

Molecular Formula
C36H48F2N4O3
SMILES
CCN1C(=CC(=N1)CC2=CC(=C(C=C2)OCC)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C36H48F2N4O3/c1-6-42-32(20-29(39-42)17-24-11-12-33(45-7-2)31(38)18-24)25-13-15-40(16-14-25)21-27-22-41(34(35(43)44)36(3,4)5)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,6-7,13-17,21-23H2,1-5H3,(H,43,44)/t27-,30+,34-/m0/s1
InChIKey
INTDOQGZDPJUHG-UFZHQWOOSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxy-3-fluorophenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.36945 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.37673 254.9
[M+Na]+ 645.35867 255.8
[M-H]- 621.36217 260.9
[M+NH4]+ 640.40327 253.4
[M+K]+ 661.33261 248.4
[M+H-H2O]+ 605.36671 240.8
[M+HCOO]- 667.36765 257.9
[M+CH3COO]- 681.38330 265.0
[M+Na-2H]- 643.34412 240.3
[M]+ 622.36890 251.2
[M]- 622.37000 251.2
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.