CID 516270

Chembl176604

Structural Information

Molecular Formula
C36H49FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OCC)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/C36H49FN4O3/c1-6-41-33(21-30(38-41)19-25-11-13-31(14-12-25)44-7-2)26-15-17-39(18-16-26)22-28-23-40(34(35(42)43)36(3,4)5)24-32(28)27-9-8-10-29(37)20-27/h8-14,20-21,26,28,32,34H,6-7,15-19,22-24H2,1-5H3,(H,42,43)/t28-,32+,34-/m0/s1
InChIKey
IFRLDTPFDARKBP-OKRUAUFTSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)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

604.37885 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.38613 251.0
[M+Na]+ 627.36807 250.9
[M-H]- 603.37157 257.9
[M+NH4]+ 622.41267 250.0
[M+K]+ 643.34201 244.1
[M+H-H2O]+ 587.37611 237.5
[M+HCOO]- 649.37705 255.1
[M+CH3COO]- 663.39270 261.3
[M+Na-2H]- 625.35352 237.6
[M]+ 604.37830 247.8
[M]- 604.37940 247.8
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.