CID 15885808

Schembl27478828

Structural Information

Molecular Formula
C22H24N2O5
SMILES
CC1=C2C(=CC=C1)N=C(OC2=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C22H24N2O5/c1-13-6-5-7-16-18(13)20(27)28-21(23-16)24-17(19(26)29-22(2,3)4)12-14-8-10-15(25)11-9-14/h5-11,17,25H,12H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKey
GHCWZKIZHRFFHQ-KRWDZBQOSA-N
Compound name
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

396.16852 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17580 195.8
[M+Na]+ 419.15774 202.4
[M-H]- 395.16124 201.7
[M+NH4]+ 414.20234 204.2
[M+K]+ 435.13168 200.2
[M+H-H2O]+ 379.16578 186.5
[M+HCOO]- 441.16672 212.0
[M+CH3COO]- 455.18237 224.1
[M+Na-2H]- 417.14319 199.6
[M]+ 396.16797 200.3
[M]- 396.16907 200.3
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

patents stripe