CID 516290

Chembl369494

Structural Information

Molecular Formula
C35H47FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C35H47FN4O2/c1-6-40-32(20-30(37-40)18-25-12-10-24(2)11-13-25)26-14-16-38(17-15-26)21-28-22-39(33(34(41)42)35(3,4)5)23-31(28)27-8-7-9-29(36)19-27/h7-13,19-20,26,28,31,33H,6,14-18,21-23H2,1-5H3,(H,41,42)/t28-,31+,33-/m0/s1
InChIKey
GNLVMLODDVHEOL-HQRWHSCBSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methylphenyl)methyl]pyrazol-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

574.3683 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.37558 244.9
[M+Na]+ 597.35752 245.7
[M-H]- 573.36102 252.0
[M+NH4]+ 592.40212 245.3
[M+K]+ 613.33146 238.1
[M+H-H2O]+ 557.36556 231.6
[M+HCOO]- 619.36650 249.2
[M+CH3COO]- 633.38215 256.5
[M+Na-2H]- 595.34297 231.6
[M]+ 574.36775 240.1
[M]- 574.36885 240.1
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.