CID 516202

Chembl367987

Structural Information

Molecular Formula
C39H47FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C3=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/C39H47FN4O2/c1-4-44-37(23-35(41-44)21-28-13-15-30(16-14-28)29-9-6-5-7-10-29)31-17-19-42(20-18-31)24-33-25-43(38(27(2)3)39(45)46)26-36(33)32-11-8-12-34(40)22-32/h5-16,22-23,27,31,33,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t33-,36+,38+/m0/s1
InChIKey
FQDAIOFBLYFMHL-DCLZWXHWSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenylphenyl)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

622.3683 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.37558 252.4
[M+Na]+ 645.35752 251.4
[M-H]- 621.36102 261.8
[M+NH4]+ 640.40212 249.6
[M+K]+ 661.33146 242.7
[M+H-H2O]+ 605.36556 236.9
[M+HCOO]- 667.36650 256.8
[M+CH3COO]- 681.38215 253.5
[M+Na-2H]- 643.34297 236.9
[M]+ 622.36775 246.0
[M]- 622.36885 246.0
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.