CID 15955791

N-[6-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methyl-4-oxo-4h-3,1-benzoxazin-2-yl]-l-phenylglycine, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C26H31N3O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N(CC(=O)OC(C)(C)C)C3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C26H31N3O6/c1-16-18(28-24(32)35-26(5,6)7)13-14-19-21(16)22(31)33-23(27-19)29(17-11-9-8-10-12-17)15-20(30)34-25(2,3)4/h8-14H,15H2,1-7H3,(H,28,32)
InChIKey
ZCWOPIHNQZDSTK-UHFFFAOYSA-N
Compound name
tert-butyl 2-(N-[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]anilino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.22128 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.22856 217.6
[M+Na]+ 504.21050 222.4
[M-H]- 480.21400 225.8
[M+NH4]+ 499.25510 223.5
[M+K]+ 520.18444 223.0
[M+H-H2O]+ 464.21854 207.5
[M+HCOO]- 526.21948 234.2
[M+CH3COO]- 540.23513 246.5
[M+Na-2H]- 502.19595 221.6
[M]+ 481.22073 225.7
[M]- 481.22183 225.7
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.