CID 15955759

Chembl141930

Structural Information

Molecular Formula
C16H20N2O4
SMILES
CC1=C2C(=CC=C1)N=C(OC2=O)N[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C16H20N2O4/c1-9(2)8-12(14(19)21-4)18-16-17-11-7-5-6-10(3)13(11)15(20)22-16/h5-7,9,12H,8H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKey
FVMXEQKSFRBPPE-LBPRGKRZSA-N
Compound name
methyl (2S)-4-methyl-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

304.1423 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 170.9
[M+Na]+ 327.13152 178.1
[M-H]- 303.13502 174.9
[M+NH4]+ 322.17612 184.1
[M+K]+ 343.10546 177.2
[M+H-H2O]+ 287.13956 162.8
[M+HCOO]- 349.14050 189.9
[M+CH3COO]- 363.15615 209.9
[M+Na-2H]- 325.11697 174.1
[M]+ 304.14175 176.0
[M]- 304.14285 176.0
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

patents stripe