CID 516269

Chembl435554

Structural Information

Molecular Formula
C35H47FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC(=CC=C2)OC)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/C35H47FN4O3/c1-6-40-32(20-29(37-40)17-24-9-7-12-30(18-24)43-5)25-13-15-38(16-14-25)21-27-22-39(33(34(41)42)35(2,3)4)23-31(27)26-10-8-11-28(36)19-26/h7-12,18-20,25,27,31,33H,6,13-17,21-23H2,1-5H3,(H,41,42)/t27-,31+,33-/m0/s1
InChIKey
QPGWRXNHJFZWSD-QOCRQHEPSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-methoxyphenyl)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

590.3632 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.37048 247.1
[M+Na]+ 613.35242 247.5
[M-H]- 589.35592 254.2
[M+NH4]+ 608.39702 246.6
[M+K]+ 629.32636 240.8
[M+H-H2O]+ 573.36046 233.7
[M+HCOO]- 635.36140 251.5
[M+CH3COO]- 649.37705 258.6
[M+Na-2H]- 611.33787 234.1
[M]+ 590.36265 243.6
[M]- 590.36375 243.6
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.