CID 516187

Chembl177156

Structural Information

Molecular Formula
C39H47FN4O4S
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](C(C)C)C(=O)O
InChI
InChI=1S/C39H47FN4O4S/c1-4-44-37(23-33(41-44)21-28-13-15-35(16-14-28)49(47,48)34-11-6-5-7-12-34)29-17-19-42(20-18-29)24-31-25-43(38(27(2)3)39(45)46)26-36(31)30-9-8-10-32(40)22-30/h5-16,22-23,27,29,31,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t31-,36+,38+/m0/s1
InChIKey
ARFHIUFTOLCGFS-XXSKFNENSA-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]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.3302 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.33748 259.6
[M+Na]+ 709.31942 259.5
[M-H]- 685.32292 269.6
[M+NH4]+ 704.36402 255.2
[M+K]+ 725.29336 252.6
[M+H-H2O]+ 669.32746 247.3
[M+HCOO]- 731.32840 259.5
[M+CH3COO]- 745.34405 260.6
[M+Na-2H]- 707.30487 246.3
[M]+ 686.32965 257.2
[M]- 686.33075 257.2
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.