CID 5495628

[1-(7-isopropyl-4-oxo-4h-benzo[d][1,3]oxazin-2-ylcarbamoyl)-ethyl]-carbamic acid ,benzyl ester

Structural Information

Molecular Formula
C22H23N3O5
SMILES
C[C@@H](C(=O)NC1=NC2=C(C=CC(=C2)C(C)C)C(=O)O1)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H23N3O5/c1-13(2)16-9-10-17-18(11-16)24-21(30-20(17)27)25-19(26)14(3)23-22(28)29-12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,23,28)(H,24,25,26)/t14-/m0/s1
InChIKey
IDUCBFBUQFJUBA-AWEZNQCLSA-N
Compound name
benzyl N-[(2S)-1-oxo-1-[(4-oxo-7-propan-2-yl-3,1-benzoxazin-2-yl)amino]propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.16376 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.17104 198.4
[M+Na]+ 432.15298 202.9
[M-H]- 408.15648 205.0
[M+NH4]+ 427.19758 205.9
[M+K]+ 448.12692 201.4
[M+H-H2O]+ 392.16102 187.9
[M+HCOO]- 454.16196 216.9
[M+CH3COO]- 468.17761 230.4
[M+Na-2H]- 430.13843 200.5
[M]+ 409.16321 202.1
[M]- 409.16431 202.1
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.