CID 15955823

Schembl6506565

Structural Information

Molecular Formula
C26H26N4O3
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NCCC3=CC=CC=C3)NC(=O)NCCC4=CC=CC=C4
InChI
InChI=1S/C26H26N4O3/c1-18-21(29-25(32)27-16-14-19-8-4-2-5-9-19)12-13-22-23(18)24(31)33-26(30-22)28-17-15-20-10-6-3-7-11-20/h2-13H,14-17H2,1H3,(H,28,30)(H2,27,29,32)
InChIKey
DACHOLHSOQLCSQ-UHFFFAOYSA-N
Compound name
1-[5-methyl-4-oxo-2-(2-phenylethylamino)-3,1-benzoxazin-6-yl]-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

442.2005 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20778 208.7
[M+Na]+ 465.18972 213.6
[M-H]- 441.19322 218.0
[M+NH4]+ 460.23432 214.6
[M+K]+ 481.16366 208.4
[M+H-H2O]+ 425.19776 196.2
[M+HCOO]- 487.19870 230.3
[M+CH3COO]- 501.21435 216.5
[M+Na-2H]- 463.17517 214.3
[M]+ 442.19995 210.4
[M]- 442.20105 210.4
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