CID 516186

Chembl173630

Structural Information

Molecular Formula
C34H45FN4O4S
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](C(C)C)C(=O)O
InChI
InChI=1S/C34H45FN4O4S/c1-5-39-32(19-29(36-39)17-24-9-11-30(12-10-24)44(4,42)43)25-13-15-37(16-14-25)20-27-21-38(33(23(2)3)34(40)41)22-31(27)26-7-6-8-28(35)18-26/h6-12,18-19,23,25,27,31,33H,5,13-17,20-22H2,1-4H3,(H,40,41)/t27-,31+,33+/m0/s1
InChIKey
NDYUTCXPKZFGFW-TUTZNEALSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methylsulfonylphenyl)methyl]pyrazol-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

624.3146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.32188 248.2
[M+Na]+ 647.30382 249.4
[M-H]- 623.30732 255.7
[M+NH4]+ 642.34842 247.1
[M+K]+ 663.27776 243.2
[M+H-H2O]+ 607.31186 237.3
[M+HCOO]- 669.31280 248.6
[M+CH3COO]- 683.32845 261.4
[M+Na-2H]- 645.28927 234.7
[M]+ 624.31405 247.0
[M]- 624.31515 247.0
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.