CID 492991

Chembl418586

Structural Information

Molecular Formula
C29H30N4O6
SMILES
CC1=CN(C(=O)N(C1=O)C(=O)C2=CC=CC=C2)CC3=CC(=NO3)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H30N4O6/c1-19-17-32(28(37)33(25(19)34)26(35)21-13-9-6-10-14-21)18-22-16-24(31-39-22)23(15-20-11-7-5-8-12-20)30-27(36)38-29(2,3)4/h5-14,16-17,23H,15,18H2,1-4H3,(H,30,36)/t23-/m0/s1
InChIKey
YFYSSQKUJYDXQQ-QHCPKHFHSA-N
Compound name
tert-butyl N-[(1S)-1-[5-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-1,2-oxazol-3-yl]-2-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.21655 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.22383 228.1
[M+Na]+ 553.20577 233.1
[M-H]- 529.20927 238.5
[M+NH4]+ 548.25037 228.6
[M+K]+ 569.17971 230.2
[M+H-H2O]+ 513.21381 215.8
[M+HCOO]- 575.21475 243.5
[M+CH3COO]- 589.23040 248.0
[M+Na-2H]- 551.19122 226.5
[M]+ 530.21600 233.7
[M]- 530.21710 233.7
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

No patent data available for this compound.