CID 15955824

1-[[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C18H21N3O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC3(CC3)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H21N3O6/c1-9-10(20-16(25)27-17(2,3)4)5-6-11-12(9)13(22)26-15(19-11)21-18(7-8-18)14(23)24/h5-6H,7-8H2,1-4H3,(H,19,21)(H,20,25)(H,23,24)
InChIKey
DJXGCZPJDRGNLW-UHFFFAOYSA-N
Compound name
1-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.14304 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15032 186.6
[M+Na]+ 398.13226 195.6
[M-H]- 374.13576 193.5
[M+NH4]+ 393.17686 193.5
[M+K]+ 414.10620 193.7
[M+H-H2O]+ 358.14030 180.2
[M+HCOO]- 420.14124 204.1
[M+CH3COO]- 434.15689 222.1
[M+Na-2H]- 396.11771 192.5
[M]+ 375.14249 194.3
[M]- 375.14359 194.3
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.