CID 516314

Chembl368329

Structural Information

Molecular Formula
C42H51FN4O2
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](C7CCCCC7)C(=O)O
InChI
InChI=1S/C42H51FN4O2/c1-2-47-40(26-38(44-47)24-30-16-18-32(19-17-30)31-10-5-3-6-11-31)33-20-22-45(23-21-33)27-36-28-46(29-39(36)35-14-9-15-37(43)25-35)41(42(48)49)34-12-7-4-8-13-34/h3,5-6,9-11,14-19,25-26,33-34,36,39,41H,2,4,7-8,12-13,20-24,27-29H2,1H3,(H,48,49)/t36-,39+,41+/m0/s1
InChIKey
SXKNFGNGCSTXQU-HBBZNRFGSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenylphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.3996 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.40688 259.2
[M+Na]+ 685.38882 255.2
[M-H]- 661.39232 269.6
[M+NH4]+ 680.43342 253.6
[M+K]+ 701.36276 245.7
[M+H-H2O]+ 645.39686 241.8
[M+HCOO]- 707.39780 260.2
[M+CH3COO]- 721.41345 258.2
[M+Na-2H]- 683.37427 242.0
[M]+ 662.39905 247.3
[M]- 662.40015 247.3
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.