CID 512885

2-[[(3s,4s)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methyl-butanoic acid

Structural Information

Molecular Formula
C34H45FN4O2
SMILES
CCC(C)(CN1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C34H45FN4O2/c1-4-34(3,33(40)41)24-38-22-28(31(23-38)27-12-9-13-29(35)19-27)21-37-16-14-26(15-17-37)32-20-30(36-39(32)5-2)18-25-10-7-6-8-11-25/h6-13,19-20,26,28,31H,4-5,14-18,21-24H2,1-3H3,(H,40,41)/t28-,31+,34?/m0/s1
InChIKey
XKRPAUQGQAHPPL-CUAPAMBHSA-N
Compound name
2-[[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.35266 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.35994 241.1
[M+Na]+ 583.34188 241.7
[M-H]- 559.34538 247.8
[M+NH4]+ 578.38648 241.7
[M+K]+ 599.31582 233.5
[M+H-H2O]+ 543.34992 227.1
[M+HCOO]- 605.35086 246.6
[M+CH3COO]- 619.36651 252.2
[M+Na-2H]- 581.32733 229.7
[M]+ 560.35211 236.1
[M]- 560.35321 236.1
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.