CID 5276935

(2r)-3-cyclobutyl-2-[(3s)-3-(3-fluorophenyl)-4-[(4-imidazo[1,5-a]pyridin-3-yl-1-piperidyl)methyl]pyrrolidin-1-yl]propanoic acid

Structural Information

Molecular Formula
C30H37FN4O2
SMILES
C1CC(C1)C[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)C4=NC=C5N4C=CC=C5)C6=CC(=CC=C6)F
InChI
InChI=1S/C30H37FN4O2/c31-25-8-4-7-23(16-25)27-20-34(28(30(36)37)15-21-5-3-6-21)19-24(27)18-33-13-10-22(11-14-33)29-32-17-26-9-1-2-12-35(26)29/h1-2,4,7-9,12,16-17,21-22,24,27-28H,3,5-6,10-11,13-15,18-20H2,(H,36,37)/t24?,27-,28-/m1/s1
InChIKey
JURAKFHVLFDHDI-KUOLHFIUSA-N
Compound name
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,5-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.29007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.29735 219.4
[M+Na]+ 527.27929 219.5
[M-H]- 503.28279 226.2
[M+NH4]+ 522.32389 216.8
[M+K]+ 543.25323 215.2
[M+H-H2O]+ 487.28733 200.7
[M+HCOO]- 549.28827 225.2
[M+CH3COO]- 563.30392 222.6
[M+Na-2H]- 525.26474 209.1
[M]+ 504.28952 220.9
[M]- 504.29062 220.9
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.