CID 516274

Chembl366873

Structural Information

Molecular Formula
C37H49FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3CC3)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/C37H49FN4O3/c1-5-42-34(21-30(39-42)19-25-9-11-31(12-10-25)45-32-13-14-32)26-15-17-40(18-16-26)22-28-23-41(35(36(43)44)37(2,3)4)24-33(28)27-7-6-8-29(38)20-27/h6-12,20-21,26,28,32-33,35H,5,13-19,22-24H2,1-4H3,(H,43,44)/t28-,33+,35-/m0/s1
InChIKey
BQQDYTWNFPNXMT-IDLKRKCPSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-cyclopropyloxyphenyl)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

616.37885 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.38613 246.0
[M+Na]+ 639.36807 247.2
[M-H]- 615.37157 255.3
[M+NH4]+ 634.41267 240.3
[M+K]+ 655.34201 239.2
[M+H-H2O]+ 599.37611 234.2
[M+HCOO]- 661.37705 251.0
[M+CH3COO]- 675.39270 262.2
[M+Na-2H]- 637.35352 233.0
[M]+ 616.37830 244.2
[M]- 616.37940 244.2
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.