CID 516194

Chembl173254

Structural Information

Molecular Formula
C37H49FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3CCC3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C37H49FN4O3/c1-4-42-35(21-31(39-42)19-26-11-13-33(14-12-26)45-32-9-6-10-32)27-15-17-40(18-16-27)22-29-23-41(36(25(2)3)37(43)44)24-34(29)28-7-5-8-30(38)20-28/h5,7-8,11-14,20-21,25,27,29,32,34,36H,4,6,9-10,15-19,22-24H2,1-3H3,(H,43,44)/t29-,34+,36+/m0/s1
InChIKey
VSDOQRBIRZGCHV-HROZJBRQSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-cyclobutyloxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic 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 249.7
[M+Na]+ 639.36807 246.3
[M-H]- 615.37157 257.9
[M+NH4]+ 634.41267 241.4
[M+K]+ 655.34201 242.8
[M+H-H2O]+ 599.37611 230.0
[M+HCOO]- 661.37705 252.2
[M+CH3COO]- 675.39270 264.1
[M+Na-2H]- 637.35352 232.7
[M]+ 616.37830 252.1
[M]- 616.37940 252.1
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.