CID 505890

(2r)-2-cyclobutyl-2-[(3s,4s)-3-(3-fluorophenyl)-4-[[4-[(4-methoxypyrimidin-2-yl)-propyl-amino]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C30H42FN5O3
SMILES
CCCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC(=CC=C3)F)[C@H](C4CCC4)C(=O)O)C5=NC=CC(=N5)OC
InChI
InChI=1S/C30H42FN5O3/c1-3-14-36(30-32-13-10-27(33-30)39-2)25-11-15-34(16-12-25)18-23-19-35(28(29(37)38)21-6-4-7-21)20-26(23)22-8-5-9-24(31)17-22/h5,8-10,13,17,21,23,25-26,28H,3-4,6-7,11-12,14-16,18-20H2,1-2H3,(H,37,38)/t23-,26+,28+/m0/s1
InChIKey
LMWZGWARHAVPNI-DANFDKMISA-N
Compound name
(2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methoxypyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.32715 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.33443 231.8
[M+Na]+ 562.31637 228.5
[M-H]- 538.31987 237.6
[M+NH4]+ 557.36097 224.9
[M+K]+ 578.29031 226.9
[M+H-H2O]+ 522.32441 210.8
[M+HCOO]- 584.32535 237.0
[M+CH3COO]- 598.34100 254.0
[M+Na-2H]- 560.30182 221.4
[M]+ 539.32660 233.9
[M]- 539.32770 233.9
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.