CID 5495625

Chembl441994

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CCC1=C2C(=CC=C1)N=C(OC2=O)[C@H](C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O4/c1-3-15-10-7-11-16-17(15)19(23)26-18(22-16)13(2)21-20(24)25-12-14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKey
MMPHAWFDIDMSIY-ZDUSSCGKSA-N
Compound name
benzyl N-[(1S)-1-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1423 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.149576 183.9
[M+Na]+ 375.131518 190.8
[M-H]- 351.135024 190.8
[M+NH4]+ 370.176123 194.5
[M+K]+ 391.105458 188.1
[M+H-H2O]+ 335.139560 173.9
[M+HCOO]- 397.140501 203.7
[M+CH3COO]- 411.156151 216.3
[M+Na-2H]- 373.116966 188.5
[M]+ 352.14175142 188.1
[M]- 352.14284858 188.1
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.