CID 15885826

Benzyl (2s)-2-[[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate

Structural Information

Molecular Formula
C24H27N3O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](C)C(=O)OCC3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C24H27N3O6/c1-14-17(27-23(30)33-24(3,4)5)11-12-18-19(14)21(29)32-22(26-18)25-15(2)20(28)31-13-16-9-7-6-8-10-16/h6-12,15H,13H2,1-5H3,(H,25,26)(H,27,30)/t15-/m0/s1
InChIKey
TXWUSGBPWCMVMZ-HNNXBMFYSA-N
Compound name
benzyl (2S)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.18997 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.19725 210.0
[M+Na]+ 476.17919 214.9
[M-H]- 452.18269 216.9
[M+NH4]+ 471.22379 216.2
[M+K]+ 492.15313 214.2
[M+H-H2O]+ 436.18723 199.7
[M+HCOO]- 498.18817 227.3
[M+CH3COO]- 512.20382 238.8
[M+Na-2H]- 474.16464 213.0
[M]+ 453.18942 216.2
[M]- 453.19052 216.2
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.