CID 516304

Chembl354413

Structural Information

Molecular Formula
C42H51FN4O4S
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)S(=O)(=O)C3=CC=CC=C3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C7CCCCC7)C(=O)O
InChI
InChI=1S/C42H51FN4O4S/c1-2-47-40(26-36(44-47)24-30-16-18-38(19-17-30)52(50,51)37-14-7-4-8-15-37)31-20-22-45(23-21-31)27-34-28-46(29-39(34)33-12-9-13-35(43)25-33)41(42(48)49)32-10-5-3-6-11-32/h4,7-9,12-19,25-26,31-32,34,39,41H,2-3,5-6,10-11,20-24,27-29H2,1H3,(H,48,49)/t34-,39+,41+/m0/s1
InChIKey
RYJRZGRSMBZHTK-NXLXXTAESA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[[4-(benzenesulfonyl)phenyl]methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

726.3615 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.36878 265.0
[M+Na]+ 749.35072 262.1
[M-H]- 725.35422 276.0
[M+NH4]+ 744.39532 258.0
[M+K]+ 765.32466 254.7
[M+H-H2O]+ 709.35876 251.2
[M+HCOO]- 771.35970 261.9
[M+CH3COO]- 785.37535 264.0
[M+Na-2H]- 747.33617 250.6
[M]+ 726.36095 257.3
[M]- 726.36205 257.3
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.