CID 46198579

Pf-04634817

Structural Information

Molecular Formula
C25H36F3N5O3
SMILES
CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2OC)C(=O)N3C[C@@H]4C[C@H]3CN4C5=NC=NC(=C5)C(F)(F)F
InChI
InChI=1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3/t16-,17+,18+,19+,20-,24+/m1/s1
InChIKey
MCRWZBYTLVCCJJ-DKALBXGISA-N
Compound name
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

3926
Patents

511.27704 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.28432 216.2
[M+Na]+ 534.26626 218.7
[M+NH4]+ 529.31086 219.5
[M+K]+ 550.24020 219.7
[M-H]- 510.26976 214.6
[M+Na-2H]- 532.25171 214.9
[M]+ 511.27649 215.4
[M]- 511.27759 215.4
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

patents stripe