CID 516303

Chembl177157

Structural Information

Molecular Formula
C37H49FN4O4S
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)S(=O)(=O)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C37H49FN4O4S/c1-3-42-35(22-32(39-42)20-26-12-14-33(15-13-26)47(2,45)46)27-16-18-40(19-17-27)23-30-24-41(25-34(30)29-10-7-11-31(38)21-29)36(37(43)44)28-8-5-4-6-9-28/h7,10-15,21-22,27-28,30,34,36H,3-6,8-9,16-20,23-25H2,1-2H3,(H,43,44)/t30-,34+,36+/m0/s1
InChIKey
ZDKXQXAQSWXSLV-LOZBNSEJSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.3458 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.35308 255.7
[M+Na]+ 687.33502 254.1
[M-H]- 663.33852 264.5
[M+NH4]+ 682.37962 252.1
[M+K]+ 703.30896 247.3
[M+H-H2O]+ 647.34306 243.4
[M+HCOO]- 709.34400 253.1
[M+CH3COO]- 723.35965 256.0
[M+Na-2H]- 685.32047 241.1
[M]+ 664.34525 249.3
[M]- 664.34635 249.3
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.