CID 516308

Chembl175394

Structural Information

Molecular Formula
C39H53FN4O3
SMILES
CCCOC1=CC=C(C=C1)CC2=NN(C(=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O)CC
InChI
InChI=1S/C39H53FN4O3/c1-3-21-47-35-15-13-28(14-16-35)22-34-24-37(44(4-2)41-34)29-17-19-42(20-18-29)25-32-26-43(27-36(32)31-11-8-12-33(40)23-31)38(39(45)46)30-9-6-5-7-10-30/h8,11-16,23-24,29-30,32,36,38H,3-7,9-10,17-22,25-27H2,1-2H3,(H,45,46)/t32-,36+,38+/m0/s1
InChIKey
VWYAKQIBNSPPEC-GFJCEQABSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propoxyphenyl)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

644.41016 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.41744 257.9
[M+Na]+ 667.39938 254.1
[M-H]- 643.40288 265.8
[M+NH4]+ 662.44398 253.8
[M+K]+ 683.37332 246.1
[M+H-H2O]+ 627.40742 241.9
[M+HCOO]- 689.40836 259.2
[M+CH3COO]- 703.42401 257.3
[M+Na-2H]- 665.38483 240.5
[M]+ 644.40961 249.1
[M]- 644.41071 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.