CID 5276948

(2r)-3-cyclobutyl-2-[(4s)-3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

Structural Information

Molecular Formula
C30H35Cl2FN4O2
SMILES
C1CC(C1)C[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)C4=CN=C5N4C=C(C=C5Cl)Cl)C6=CC(=CC=C6)F
InChI
InChI=1S/C30H35Cl2FN4O2/c31-23-13-26(32)29-34-14-28(37(29)17-23)20-7-9-35(10-8-20)15-22-16-36(27(30(38)39)11-19-3-1-4-19)18-25(22)21-5-2-6-24(33)12-21/h2,5-6,12-14,17,19-20,22,25,27H,1,3-4,7-11,15-16,18H2,(H,38,39)/t22?,25-,27-/m1/s1
InChIKey
LETGUAMCHXDZCJ-BMPIVWAPSA-N
Compound name
(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.2121 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.21938 227.2
[M+Na]+ 595.20132 230.6
[M-H]- 571.20482 233.4
[M+NH4]+ 590.24592 224.3
[M+K]+ 611.17526 224.5
[M+H-H2O]+ 555.20936 209.0
[M+HCOO]- 617.21030 224.0
[M+CH3COO]- 631.22595 230.2
[M+Na-2H]- 593.18677 215.2
[M]+ 572.21155 233.4
[M]- 572.21265 233.4
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.