CID 516309

Chembl172327

Structural Information

Molecular Formula
C40H55FN4O3
SMILES
CCCCOC1=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/C40H55FN4O3/c1-3-5-22-48-36-16-14-29(15-17-36)23-35-25-38(45(4-2)42-35)30-18-20-43(21-19-30)26-33-27-44(28-37(33)32-12-9-13-34(41)24-32)39(40(46)47)31-10-7-6-8-11-31/h9,12-17,24-25,30-31,33,37,39H,3-8,10-11,18-23,26-28H2,1-2H3,(H,46,47)/t33-,37+,39+/m0/s1
InChIKey
UIXOOGQAQVUYHU-FWWQNHDYSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-butoxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.42584 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.43312 261.5
[M+Na]+ 681.41506 257.2
[M-H]- 657.41856 269.2
[M+NH4]+ 676.45966 256.9
[M+K]+ 697.38900 249.1
[M+H-H2O]+ 641.42310 245.4
[M+HCOO]- 703.42404 262.5
[M+CH3COO]- 717.43969 260.5
[M+Na-2H]- 679.40051 243.8
[M]+ 658.42529 253.0
[M]- 658.42639 253.0
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.