CID 516278

Chembl367988

Structural Information

Molecular Formula
C41H51FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OCC3=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/C41H51FN4O3/c1-5-46-38(24-35(43-46)22-29-14-16-36(17-15-29)49-28-30-10-7-6-8-11-30)31-18-20-44(21-19-31)25-33-26-45(39(40(47)48)41(2,3)4)27-37(33)32-12-9-13-34(42)23-32/h6-17,23-24,31,33,37,39H,5,18-22,25-28H2,1-4H3,(H,47,48)/t33-,37+,39-/m0/s1
InChIKey
OHJXUFLNJCDPTF-ARESMVSKSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenylmethoxyphenyl)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

666.39453 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.40181 262.6
[M+Na]+ 689.38375 261.0
[M-H]- 665.38725 271.9
[M+NH4]+ 684.42835 258.1
[M+K]+ 705.35769 253.2
[M+H-H2O]+ 649.39179 247.3
[M+HCOO]- 711.39273 265.8
[M+CH3COO]- 725.40838 263.0
[M+Na-2H]- 687.36920 248.9
[M]+ 666.39398 258.0
[M]- 666.39508 258.0
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.