CID 15955205

[2-[[2-[[1,1-dimethyl-2-[methyl-[2-(2-pyridyl)ethyl]amino]-2-oxo-ethyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamoyl]phenyl]methyl benzoate

Structural Information

Molecular Formula
C36H35N5O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=CC=CC=C4COC(=O)C5=CC=CC=C5
InChI
InChI=1S/C36H35N5O6/c1-23-28(38-31(42)27-16-9-8-14-25(27)22-46-32(43)24-12-6-5-7-13-24)17-18-29-30(23)33(44)47-35(39-29)40-36(2,3)34(45)41(4)21-19-26-15-10-11-20-37-26/h5-18,20H,19,21-22H2,1-4H3,(H,38,42)(H,39,40)
InChIKey
KSMJCTXHTCIQAH-UHFFFAOYSA-N
Compound name
[2-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamoyl]phenyl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.2587 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.26598 253.7
[M+Na]+ 656.24792 254.6
[M-H]- 632.25142 265.2
[M+NH4]+ 651.29252 249.4
[M+K]+ 672.22186 253.0
[M+H-H2O]+ 616.25596 238.4
[M+HCOO]- 678.25690 268.6
[M+CH3COO]- 692.27255 277.2
[M+Na-2H]- 654.23337 255.7
[M]+ 633.25815 258.3
[M]- 633.25925 258.3
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

No patent data available for this compound.