CID 44136688

2-(2-aminopropan-2-yl)-4-((4-fluorobenzyl)carbamoyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl pivalate

Structural Information

Molecular Formula
C21H27FN4O4
SMILES
CC(C)(C)C(=O)OC1=C(N=C(N(C1=O)C)C(C)(C)N)C(=O)NCC2=CC=C(C=C2)F
InChI
InChI=1S/C21H27FN4O4/c1-20(2,3)19(29)30-15-14(25-18(21(4,5)23)26(6)17(15)28)16(27)24-11-12-7-9-13(22)10-8-12/h7-10H,11,23H2,1-6H3,(H,24,27)
InChIKey
SFLZVGAVNFPWRR-UHFFFAOYSA-N
Compound name
[2-(2-aminopropan-2-yl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxopyrimidin-5-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

418.20163 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20891 201.3
[M+Na]+ 441.19085 208.3
[M-H]- 417.19435 204.5
[M+NH4]+ 436.23545 208.6
[M+K]+ 457.16479 205.1
[M+H-H2O]+ 401.19889 191.4
[M+HCOO]- 463.19983 217.1
[M+CH3COO]- 477.21548 233.5
[M+Na-2H]- 439.17630 201.8
[M]+ 418.20108 203.3
[M]- 418.20218 203.3
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

patents stripe