CID 9874983

L-771688

Structural Information

Molecular Formula
C28H33F2N5O5
SMILES
COCC1=C([C@@H](N(C(=O)N1)C(=O)NCCCN2CCC(CC2)C3=CC=CC=N3)C4=CC(=C(C=C4)F)F)C(=O)OC
InChI
InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1
InChIKey
FFXFCSQUTLDLAR-VWLOTQADSA-N
Compound name
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

17
Patents

557.245 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.25228 235.6
[M+Na]+ 580.23422 243.8
[M+NH4]+ 575.27882 235.8
[M+K]+ 596.20816 238.9
[M-H]- 556.23772 235.9
[M+Na-2H]- 578.21967 237.9
[M]+ 557.24445 236.1
[M]- 557.24555 236.1
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

patents stripe