CID 512889

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

Structural Information

Molecular Formula
C35H45FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)CC6(CCCC6)C(=O)O
InChI
InChI=1S/C35H45FN4O2/c1-2-40-33(21-31(37-40)19-26-9-4-3-5-10-26)27-13-17-38(18-14-27)22-29-23-39(25-35(34(41)42)15-6-7-16-35)24-32(29)28-11-8-12-30(36)20-28/h3-5,8-12,20-21,27,29,32H,2,6-7,13-19,22-25H2,1H3,(H,41,42)/t29-,32+/m0/s1
InChIKey
WYYHLSLKWWQQJK-BHDXBOSCSA-N
Compound name
1-[[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.35266 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.35994 237.8
[M+Na]+ 595.34188 237.7
[M-H]- 571.34538 247.6
[M+NH4]+ 590.38648 241.0
[M+K]+ 611.31582 229.8
[M+H-H2O]+ 555.34992 223.4
[M+HCOO]- 617.35086 244.2
[M+CH3COO]- 631.36651 240.4
[M+Na-2H]- 593.32733 222.7
[M]+ 572.35211 229.7
[M]- 572.35321 229.7
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.