CID 15885820

Methyl (2s)-2-[[5-methyl-4-oxo-6-[2-(2-thienyl)ethylcarbamoylamino]-3,1-benzoxazin-2-yl]amino]-3-phenyl-propanoate

Structural Information

Molecular Formula
C26H26N4O5S
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=CC=C3)C(=O)OC)NC(=O)NCCC4=CC=CS4
InChI
InChI=1S/C26H26N4O5S/c1-16-19(28-25(33)27-13-12-18-9-6-14-36-18)10-11-20-22(16)24(32)35-26(29-20)30-21(23(31)34-2)15-17-7-4-3-5-8-17/h3-11,14,21H,12-13,15H2,1-2H3,(H,29,30)(H2,27,28,33)/t21-/m0/s1
InChIKey
UGYGXUAHVGVXMA-NRFANRHFSA-N
Compound name
methyl (2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.16238 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.16966 220.6
[M+Na]+ 529.15160 225.3
[M-H]- 505.15510 230.7
[M+NH4]+ 524.19620 226.2
[M+K]+ 545.12554 221.8
[M+H-H2O]+ 489.15964 210.3
[M+HCOO]- 551.16058 238.3
[M+CH3COO]- 565.17623 246.5
[M+Na-2H]- 527.13705 221.8
[M]+ 506.16183 227.8
[M]- 506.16293 227.8
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.