CID 505885

(2r)-2-cyclobutyl-2-[(3s,4s)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-5-yl)amino]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C29H40FN5O2
SMILES
CCCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC(=CC=C3)F)[C@H](C4CCC4)C(=O)O)C5=CN=CN=C5
InChI
InChI=1S/C29H40FN5O2/c1-2-11-35(26-15-31-20-32-16-26)25-9-12-33(13-10-25)17-23-18-34(28(29(36)37)21-5-3-6-21)19-27(23)22-7-4-8-24(30)14-22/h4,7-8,14-16,20-21,23,25,27-28H,2-3,5-6,9-13,17-19H2,1H3,(H,36,37)/t23-,27+,28+/m0/s1
InChIKey
DQRCKZUNEXBFOR-MLKSZZLFSA-N
Compound name
(2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-5-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.3166 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.32388 224.3
[M+Na]+ 532.30582 221.1
[M-H]- 508.30932 229.9
[M+NH4]+ 527.35042 218.5
[M+K]+ 548.27976 218.8
[M+H-H2O]+ 492.31386 203.3
[M+HCOO]- 554.31480 229.8
[M+CH3COO]- 568.33045 248.0
[M+Na-2H]- 530.29127 215.0
[M]+ 509.31605 224.5
[M]- 509.31715 224.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.