CID 516273

Chembl175424

Structural Information

Molecular Formula
C38H53FN4O3
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](C(=O)O)C(C)(C)C)CC
InChI
InChI=1S/C38H53FN4O3/c1-6-8-20-46-33-14-12-27(13-15-33)21-32-23-35(43(7-2)40-32)28-16-18-41(19-17-28)24-30-25-42(36(37(44)45)38(3,4)5)26-34(30)29-10-9-11-31(39)22-29/h9-15,22-23,28,30,34,36H,6-8,16-21,24-26H2,1-5H3,(H,44,45)/t30-,34+,36-/m0/s1
InChIKey
MRFRACBBILXIMQ-JYIZODLMSA-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]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.41016 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.41744 258.8
[M+Na]+ 655.39938 257.7
[M-H]- 631.40288 265.3
[M+NH4]+ 650.44398 256.5
[M+K]+ 671.37332 250.5
[M+H-H2O]+ 615.40742 244.9
[M+HCOO]- 677.40836 262.1
[M+CH3COO]- 691.42401 266.7
[M+Na-2H]- 653.38483 244.5
[M]+ 632.40961 256.1
[M]- 632.41071 256.1
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.