CID 516284

Chembl172806

Structural Information

Molecular Formula
C36H49FN4O4
SMILES
CCN1C(=CC(=N1)CC2=CC(=C(C=C2)OC)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/C36H49FN4O4/c1-7-41-31(20-29(38-41)17-24-11-12-32(44-5)33(18-24)45-6)25-13-15-39(16-14-25)21-27-22-40(34(35(42)43)36(2,3)4)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,7,13-17,21-23H2,1-6H3,(H,42,43)/t27-,30+,34-/m0/s1
InChIKey
RCAXDUZVJIMXJF-UFZHQWOOSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-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

620.3738 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.38108 253.7
[M+Na]+ 643.36302 254.1
[M-H]- 619.36652 261.0
[M+NH4]+ 638.40762 252.1
[M+K]+ 659.33696 248.2
[M+H-H2O]+ 603.37106 240.5
[M+HCOO]- 665.37200 257.8
[M+CH3COO]- 679.38765 264.7
[M+Na-2H]- 641.34847 240.0
[M]+ 620.37325 252.2
[M]- 620.37435 252.2
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.