CID 15955940

Tert-butyl ((1s)-1-{5-[(3-benzyl-5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl]isoxazol-3-yl}ethyl)carbamate

Structural Information

Molecular Formula
C23H28N4O5
SMILES
CC1=CN(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC(=NO3)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C23H28N4O5/c1-15-12-26(22(30)27(20(15)28)13-17-9-7-6-8-10-17)14-18-11-19(25-32-18)16(2)24-21(29)31-23(3,4)5/h6-12,16H,13-14H2,1-5H3,(H,24,29)/t16-/m0/s1
InChIKey
MTAHSYUYQXJCRC-INIZCTEOSA-N
Compound name
tert-butyl N-[(1S)-1-[5-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,2-oxazol-3-yl]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.20596 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21324 207.4
[M+Na]+ 463.19518 214.7
[M-H]- 439.19868 215.1
[M+NH4]+ 458.23978 212.8
[M+K]+ 479.16912 212.0
[M+H-H2O]+ 423.20322 196.8
[M+HCOO]- 485.20416 224.6
[M+CH3COO]- 499.21981 232.5
[M+Na-2H]- 461.18063 207.2
[M]+ 440.20541 214.0
[M]- 440.20651 214.0
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.