CID 15955123

(5-methyl-2-{3s-[methyl-(2-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(C)CCC5=CC=CC=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H37N5O4/c1-21-25-20-40-30(34-27(25)14-13-26(21)35-31(39)41-32(2,3)4)37-19-15-22-10-6-7-12-24(22)28(37)29(38)36(5)18-16-23-11-8-9-17-33-23/h6-14,17,28H,15-16,18-20H2,1-5H3,(H,35,39)
InChIKey
CQCJPUBPMYTRSR-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-methyl-2-[1-[methyl(2-pyridin-2-ylethyl)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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.29183 239.8
[M+Na]+ 578.27377 241.5
[M-H]- 554.27727 247.2
[M+NH4]+ 573.31837 239.6
[M+K]+ 594.24771 238.3
[M+H-H2O]+ 538.28181 225.4
[M+HCOO]- 600.28275 248.6
[M+CH3COO]- 614.29840 261.1
[M+Na-2H]- 576.25922 241.0
[M]+ 555.28400 240.7
[M]- 555.28510 240.7
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.