CID 505883

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

Structural Information

Molecular Formula
C28H38FN5O2
SMILES
CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC(=CC=C3)F)[C@H](C4CCC4)C(=O)O)C5=NC=CC=N5
InChI
InChI=1S/C28H38FN5O2/c1-2-34(28-30-12-5-13-31-28)24-10-14-32(15-11-24)17-22-18-33(26(27(35)36)20-6-3-7-20)19-25(22)21-8-4-9-23(29)16-21/h4-5,8-9,12-13,16,20,22,24-26H,2-3,6-7,10-11,14-15,17-19H2,1H3,(H,35,36)/t22-,25+,26+/m0/s1
InChIKey
UIQUARXUINWCCM-HDYLNDSGSA-N
Compound name
(2R)-2-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.30096 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.30824 220.2
[M+Na]+ 518.29018 217.5
[M-H]- 494.29368 226.1
[M+NH4]+ 513.33478 215.0
[M+K]+ 534.26412 215.4
[M+H-H2O]+ 478.29822 199.4
[M+HCOO]- 540.29916 226.1
[M+CH3COO]- 554.31481 245.3
[M+Na-2H]- 516.27563 211.4
[M]+ 495.30041 220.1
[M]- 495.30151 220.1
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.