CID 5276949

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

Structural Information

Molecular Formula
C30H36F2N4O2
SMILES
C1CC(C1)C[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)C4=CN=C5N4C=C(C=C5)F)C6=CC(=CC=C6)F
InChI
InChI=1S/C30H36F2N4O2/c31-24-6-2-5-22(14-24)26-19-35(27(30(37)38)13-20-3-1-4-20)17-23(26)16-34-11-9-21(10-12-34)28-15-33-29-8-7-25(32)18-36(28)29/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
LBWYDRIRXZIEHB-NQZVWMNDSA-N
Compound name
(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[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

522.28064 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.28792 224.5
[M+Na]+ 545.26986 225.6
[M-H]- 521.27336 230.4
[M+NH4]+ 540.31446 221.5
[M+K]+ 561.24380 220.7
[M+H-H2O]+ 505.27790 205.2
[M+HCOO]- 567.27884 229.2
[M+CH3COO]- 581.29449 227.4
[M+Na-2H]- 543.25531 212.9
[M]+ 522.28009 225.6
[M]- 522.28119 225.6
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.