CID 5495626

Chembl316027

Structural Information

Molecular Formula
C18H17N3O4
SMILES
C[C@@H](C1=NC2=C(C=CC(=C2)N)C(=O)O1)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C18H17N3O4/c1-11(20-18(23)24-10-12-5-3-2-4-6-12)16-21-15-9-13(19)7-8-14(15)17(22)25-16/h2-9,11H,10,19H2,1H3,(H,20,23)/t11-/m0/s1
InChIKey
DCLXJWNPISBGNU-NSHDSACASA-N
Compound name
benzyl N-[(1S)-1-(7-amino-4-oxo-3,1-benzoxazin-2-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.12192 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12920 179.0
[M+Na]+ 362.11114 185.9
[M-H]- 338.11464 185.7
[M+NH4]+ 357.15574 189.6
[M+K]+ 378.08508 183.4
[M+H-H2O]+ 322.11918 169.1
[M+HCOO]- 384.12012 199.9
[M+CH3COO]- 398.13577 215.2
[M+Na-2H]- 360.09659 184.3
[M]+ 339.12137 180.9
[M]- 339.12247 180.9
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.