CID 15955941

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

Structural Information

Molecular Formula
C25H32N4O5
SMILES
CC(C)C[C@@H](C1=NOC(=C1)CN2C=CC(=O)N(C2=O)CC3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C25H32N4O5/c1-17(2)13-20(26-23(31)33-25(3,4)5)21-14-19(34-27-21)16-28-12-11-22(30)29(24(28)32)15-18-9-7-6-8-10-18/h6-12,14,17,20H,13,15-16H2,1-5H3,(H,26,31)/t20-/m0/s1
InChIKey
RCQQSROHDZMGFD-FQEVSTJZSA-N
Compound name
tert-butyl N-[(1S)-1-[5-[(3-benzyl-2,4-dioxopyrimidin-1-yl)methyl]-1,2-oxazol-3-yl]-3-methylbutyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.23727 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.24455 214.9
[M+Na]+ 491.22649 220.0
[M-H]- 467.22999 222.0
[M+NH4]+ 486.27109 218.8
[M+K]+ 507.20043 217.6
[M+H-H2O]+ 451.23453 203.9
[M+HCOO]- 513.23547 230.5
[M+CH3COO]- 527.25112 237.8
[M+Na-2H]- 489.21194 213.5
[M]+ 468.23672 221.1
[M]- 468.23782 221.1
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.