CID 516285

Chembl172322

Structural Information

Molecular Formula
C35H45FN4O4
SMILES
CCN1C(=CC(=N1)CC2=CC3=C(C=C2)OCO3)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/C35H45FN4O4/c1-5-40-30(18-28(37-40)15-23-9-10-31-32(16-23)44-22-43-31)24-11-13-38(14-12-24)19-26-20-39(33(34(41)42)35(2,3)4)21-29(26)25-7-6-8-27(36)17-25/h6-10,16-18,24,26,29,33H,5,11-15,19-22H2,1-4H3,(H,41,42)/t26-,29+,33-/m0/s1
InChIKey
FEKNIQDVBGNYIH-NEUJRDPRSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-(1,3-benzodioxol-5-ylmethyl)-2-ethylpyrazol-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

604.34247 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.34975 246.2
[M+Na]+ 627.33169 246.9
[M-H]- 603.33519 256.0
[M+NH4]+ 622.37629 245.3
[M+K]+ 643.30563 243.2
[M+H-H2O]+ 587.33973 235.8
[M+HCOO]- 649.34067 248.3
[M+CH3COO]- 663.35632 248.9
[M+Na-2H]- 625.31714 232.1
[M]+ 604.34192 243.8
[M]- 604.34302 243.8
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.