CID 516228

Chembl175079

Structural Information

Molecular Formula
C36H46FN5O3
SMILES
CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC(=C(C=C5)OC)C#N
InChI
InChI=1S/C36H46FN5O3/c1-5-24(3)35(36(43)44)41-22-29(32(23-41)27-8-7-9-30(37)18-27)21-40-14-12-26(13-15-40)33-19-31(39-42(33)6-2)17-25-10-11-34(45-4)28(16-25)20-38/h7-11,16,18-19,24,26,29,32,35H,5-6,12-15,17,21-23H2,1-4H3,(H,43,44)/t24-,29-,32+,35+/m0/s1
InChIKey
JLQAWCSYGCHXFR-XWHDRLKKSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(3-cyano-4-methoxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.35846 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.36574 242.9
[M+Na]+ 638.34768 245.4
[M-H]- 614.35118 246.0
[M+NH4]+ 633.39228 240.5
[M+K]+ 654.32162 235.5
[M+H-H2O]+ 598.35572 222.4
[M+HCOO]- 660.35666 245.0
[M+CH3COO]- 674.37231 267.9
[M+Na-2H]- 636.33313 227.9
[M]+ 615.35791 234.4
[M]- 615.35901 234.4
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.