CID 15955122

{5-methyl-2-[3s-(methyl-pyridin-2-yl-ethyl-carbamoyl)-3,4-dihydro-1h-isoquinolin-2-yl]-4h-benzo[d][1,3]oxazin-6-yl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C32H37N5O4
SMILES
CC1=C(C=CC2=C1COC(=N2)N3CCC4=CC=CC=C4C3C(=O)N(C5=CC=CC=N5)C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H37N5O4/c1-20(2)37(27-13-9-10-17-33-27)29(38)28-23-12-8-7-11-22(23)16-18-36(28)30-34-26-15-14-25(21(3)24(26)19-40-30)35-31(39)41-32(4,5)6/h7-15,17,20,28H,16,18-19H2,1-6H3,(H,35,39)
InChIKey
OOKBLDOENZJTRN-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-methyl-2-[1-[propan-2-yl(pyridin-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4H-3,1-benzoxazin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.28455 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.29183 238.4
[M+Na]+ 578.27377 239.8
[M-H]- 554.27727 245.9
[M+NH4]+ 573.31837 238.1
[M+K]+ 594.24771 237.4
[M+H-H2O]+ 538.28181 224.5
[M+HCOO]- 600.28275 246.3
[M+CH3COO]- 614.29840 262.0
[M+Na-2H]- 576.25922 238.8
[M]+ 555.28400 238.9
[M]- 555.28510 238.9
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.