CID 512891

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

Structural Information

Molecular Formula
C35H45FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)CC6(CCOCC6)C(=O)O
InChI
InChI=1S/C35H45FN4O3/c1-2-40-33(21-31(37-40)19-26-7-4-3-5-8-26)27-11-15-38(16-12-27)22-29-23-39(24-32(29)28-9-6-10-30(36)20-28)25-35(34(41)42)13-17-43-18-14-35/h3-10,20-21,27,29,32H,2,11-19,22-25H2,1H3,(H,41,42)/t29-,32+/m0/s1
InChIKey
OTQRVWAOTXJYMB-BHDXBOSCSA-N
Compound name
4-[[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.3476 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.35488 243.3
[M+Na]+ 611.33682 242.5
[M-H]- 587.34032 252.4
[M+NH4]+ 606.38142 242.3
[M+K]+ 627.31076 235.7
[M+H-H2O]+ 571.34486 227.6
[M+HCOO]- 633.34580 246.3
[M+CH3COO]- 647.36145 244.8
[M+Na-2H]- 609.32227 230.3
[M]+ 588.34705 234.4
[M]- 588.34815 234.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.