CID 5276947

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

Structural Information

Molecular Formula
C30H36ClFN4O2
SMILES
C1CC(C1)C[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)C4=CN=C5N4C=C(C=C5)Cl)C6=CC(=CC=C6)F
InChI
InChI=1S/C30H36ClFN4O2/c31-24-7-8-29-33-15-28(36(29)18-24)21-9-11-34(12-10-21)16-23-17-35(27(30(37)38)13-20-3-1-4-20)19-26(23)22-5-2-6-25(32)14-22/h2,5-8,14-15,18,20-21,23,26-27H,1,3-4,9-13,16-17,19H2,(H,37,38)/t23?,26-,27-/m1/s1
InChIKey
SJUQOLPRDNYNQN-NQZVWMNDSA-N
Compound name
(2R)-2-[(4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.2511 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.25838 224.2
[M+Na]+ 561.24032 226.1
[M-H]- 537.24382 231.0
[M+NH4]+ 556.28492 221.6
[M+K]+ 577.21426 220.7
[M+H-H2O]+ 521.24836 205.6
[M+HCOO]- 583.24930 225.7
[M+CH3COO]- 597.26495 227.5
[M+Na-2H]- 559.22577 213.1
[M]+ 538.25055 228.5
[M]- 538.25165 228.5
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.