CID 512886

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

Structural Information

Molecular Formula
C34H45FN4O2
SMILES
CCCC(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/c1-3-9-28(34(40)41)21-38-23-29(32(24-38)27-12-8-13-30(35)19-27)22-37-16-14-26(15-17-37)33-20-31(36-39(33)4-2)18-25-10-6-5-7-11-25/h5-8,10-13,19-20,26,28-29,32H,3-4,9,14-18,21-24H2,1-2H3,(H,40,41)/t28?,29-,32+/m0/s1
InChIKey
DOTOXNIHODOFTM-VZJJUSSWSA-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.35266 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.35994 240.4
[M+Na]+ 583.34188 240.3
[M-H]- 559.34538 246.7
[M+NH4]+ 578.38648 240.7
[M+K]+ 599.31582 231.9
[M+H-H2O]+ 543.34992 225.7
[M+HCOO]- 605.35086 246.5
[M+CH3COO]- 619.36651 242.6
[M+Na-2H]- 581.32733 226.7
[M]+ 560.35211 235.2
[M]- 560.35321 235.2
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.