CID 516209

Chembl368467

Structural Information

Molecular Formula
C40H49FN4O4S
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)S(=O)(=O)C6=CC=CC=C6
InChI
InChI=1S/C40H49FN4O4S/c1-4-28(3)39(40(46)47)44-26-32(37(27-44)31-10-9-11-33(41)23-31)25-43-20-18-30(19-21-43)38-24-34(42-45(38)5-2)22-29-14-16-36(17-15-29)50(48,49)35-12-7-6-8-13-35/h6-17,23-24,28,30,32,37,39H,4-5,18-22,25-27H2,1-3H3,(H,46,47)/t28-,32-,37+,39+/m0/s1
InChIKey
MLKJWAJODRUMOO-CRJIABDTSA-N
Compound name
(2R,3S)-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-methylpentanoic 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 263.1
[M+Na]+ 723.33502 262.5
[M-H]- 699.33852 272.9
[M+NH4]+ 718.37962 258.1
[M+K]+ 739.30896 255.5
[M+H-H2O]+ 683.34306 250.6
[M+HCOO]- 745.34400 262.7
[M+CH3COO]- 759.35965 263.7
[M+Na-2H]- 721.32047 249.4
[M]+ 700.34525 261.0
[M]- 700.34635 261.0
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.