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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.