CID 5276939

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

Structural Information

Molecular Formula
C29H36FN5O2
SMILES
C1CC(C1)C[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)C4=CN=C5N4C=CC=N5)C6=CC(=CC=C6)F
InChI
InChI=1S/C29H36FN5O2/c30-24-7-2-6-22(15-24)25-19-34(26(28(36)37)14-20-4-1-5-20)18-23(25)17-33-12-8-21(9-13-33)27-16-32-29-31-10-3-11-35(27)29/h2-3,6-7,10-11,15-16,20-21,23,25-26H,1,4-5,8-9,12-14,17-19H2,(H,36,37)/t23?,25-,26-/m1/s1
InChIKey
SIQBUQVKMLJSTH-NYJWAPBASA-N
Compound name
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

505.2853 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.29258 218.9
[M+Na]+ 528.27452 219.4
[M-H]- 504.27802 224.7
[M+NH4]+ 523.31912 215.0
[M+K]+ 544.24846 215.1
[M+H-H2O]+ 488.28256 199.6
[M+HCOO]- 550.28350 223.7
[M+CH3COO]- 564.29915 221.8
[M+Na-2H]- 526.25997 209.1
[M]+ 505.28475 220.6
[M]- 505.28585 220.6
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.