CID 516215

Chembl368309

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@@H](C)CC)C(=O)O)CC
InChI
InChI=1S/C38H53FN4O3/c1-5-8-20-46-34-14-12-28(13-15-34)21-33-23-36(43(7-3)40-33)29-16-18-41(19-17-29)24-31-25-42(37(38(44)45)27(4)6-2)26-35(31)30-10-9-11-32(39)22-30/h9-15,22-23,27,29,31,35,37H,5-8,16-21,24-26H2,1-4H3,(H,44,45)/t27-,31-,35+,37+/m0/s1
InChIKey
DKLYXIOKIUWOPO-XKYGAVHWSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-butoxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic 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 257.9
[M+Na]+ 655.39938 256.1
[M-H]- 631.40288 264.0
[M+NH4]+ 650.44398 255.3
[M+K]+ 671.37332 248.7
[M+H-H2O]+ 615.40742 243.4
[M+HCOO]- 677.40836 261.9
[M+CH3COO]- 691.42401 267.5
[M+Na-2H]- 653.38483 241.2
[M]+ 632.40961 255.2
[M]- 632.41071 255.2
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.