CID 15955810

Methyl (2s)-2-[[6-(isoxazole-5-carbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate

Structural Information

Molecular Formula
C17H16N4O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](C)C(=O)OC)NC(=O)C3=CC=NO3
InChI
InChI=1S/C17H16N4O6/c1-8-10(20-14(22)12-6-7-18-27-12)4-5-11-13(8)16(24)26-17(21-11)19-9(2)15(23)25-3/h4-7,9H,1-3H3,(H,19,21)(H,20,22)/t9-/m0/s1
InChIKey
JEVSUVOKMNHEDP-VIFPVBQESA-N
Compound name
methyl (2S)-2-[[5-methyl-6-(1,2-oxazole-5-carbonylamino)-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.107 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11428 185.5
[M+Na]+ 395.09622 194.0
[M-H]- 371.09972 193.4
[M+NH4]+ 390.14082 194.2
[M+K]+ 411.07016 194.1
[M+H-H2O]+ 355.10426 176.1
[M+HCOO]- 417.10520 206.8
[M+CH3COO]- 431.12085 221.6
[M+Na-2H]- 393.08167 189.5
[M]+ 372.10645 193.4
[M]- 372.10755 193.4
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

No patent data available for this compound.