CID 516196

Chembl425845

Structural Information

Molecular Formula
C39H47FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3=CC=CC=C3)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/C39H47FN4O3/c1-4-44-37(23-33(41-44)21-28-13-15-35(16-14-28)47-34-11-6-5-7-12-34)29-17-19-42(20-18-29)24-31-25-43(38(27(2)3)39(45)46)26-36(31)30-9-8-10-32(40)22-30/h5-16,22-23,27,29,31,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t31-,36+,38+/m0/s1
InChIKey
YTYBDTOBXSWUBR-XXSKFNENSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)methyl]pyrazol-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

638.3632 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.37048 254.2
[M+Na]+ 661.35242 252.8
[M-H]- 637.35592 263.6
[M+NH4]+ 656.39702 250.5
[M+K]+ 677.32636 245.1
[M+H-H2O]+ 621.36046 238.7
[M+HCOO]- 683.36140 258.7
[M+CH3COO]- 697.37705 255.1
[M+Na-2H]- 659.33787 239.0
[M]+ 638.36265 249.1
[M]- 638.36375 249.1
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.