CID 516267

Chembl367916

Structural Information

Molecular Formula
C40H49FN4O4S
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(=O)O)C(C)(C)C
InChI
InChI=1S/C40H49FN4O4S/c1-5-45-37(24-33(42-45)22-28-14-16-35(17-15-28)50(48,49)34-12-7-6-8-13-34)29-18-20-43(21-19-29)25-31-26-44(38(39(46)47)40(2,3)4)27-36(31)30-10-9-11-32(41)23-30/h6-17,23-24,29,31,36,38H,5,18-22,25-27H2,1-4H3,(H,46,47)/t31-,36+,38-/m0/s1
InChIKey
GVWWVDUMZPBPEO-MKJJNCKNSA-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]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.3458 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.35308 264.3
[M+Na]+ 723.33502 264.3
[M-H]- 699.33852 274.3
[M+NH4]+ 718.37962 259.6
[M+K]+ 739.30896 257.6
[M+H-H2O]+ 683.34306 252.2
[M+HCOO]- 745.34400 263.3
[M+CH3COO]- 759.35965 272.7
[M+Na-2H]- 721.32047 253.0
[M]+ 700.34525 262.0
[M]- 700.34635 262.0
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.