CID 5276950

(2r)-3-cyclobutyl-2-[(3s)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1-piperidyl]methyl]pyrrolidin-1-yl]propanoic acid

Structural Information

Molecular Formula
C31H36F4N4O2
SMILES
C1CC(C1)C[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)C4=CN=C5N4C=C(C=C5)C(F)(F)F)C6=CC(=CC=C6)F
InChI
InChI=1S/C31H36F4N4O2/c32-25-6-2-5-22(14-25)26-19-38(27(30(40)41)13-20-3-1-4-20)17-23(26)16-37-11-9-21(10-12-37)28-15-36-29-8-7-24(18-39(28)29)31(33,34)35/h2,5-8,14-15,18,20-21,23,26-27H,1,3-4,9-13,16-17,19H2,(H,40,41)/t23?,26-,27-/m1/s1
InChIKey
IXLAACMWTDRWNI-NQZVWMNDSA-N
Compound name
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.27747 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.28475 236.7
[M+Na]+ 595.26669 237.8
[M-H]- 571.27019 240.3
[M+NH4]+ 590.31129 231.8
[M+K]+ 611.24063 232.6
[M+H-H2O]+ 555.27473 216.4
[M+HCOO]- 617.27567 237.5
[M+CH3COO]- 631.29132 238.1
[M+Na-2H]- 593.25214 224.7
[M]+ 572.27692 235.7
[M]- 572.27802 235.7
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.