CID 15955162

Schembl6643755

Structural Information

Molecular Formula
C28H28N6O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C28H28N6O6/c1-17-20(30-24(35)19-10-5-6-11-22(19)34(38)39)12-13-21-23(17)25(36)40-27(31-21)32-28(2,3)26(37)33(4)16-14-18-9-7-8-15-29-18/h5-13,15H,14,16H2,1-4H3,(H,30,35)(H,31,32)
InChIKey
ZBXRHUPBBPDQBQ-UHFFFAOYSA-N
Compound name
N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

544.20703 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.21431 228.4
[M+Na]+ 567.19625 229.7
[M-H]- 543.19975 237.8
[M+NH4]+ 562.24085 227.6
[M+K]+ 583.17019 224.1
[M+H-H2O]+ 527.20429 219.3
[M+HCOO]- 589.20523 246.5
[M+CH3COO]- 603.22088 255.1
[M+Na-2H]- 565.18170 235.7
[M]+ 544.20648 230.2
[M]- 544.20758 230.2
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