CID 40988

54087-47-7

Structural Information

Molecular Formula
C23H27N3O3
SMILES
CC1(C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)NC(=O)CN4CCOCC4)C
InChI
InChI=1S/C23H27N3O3/c1-23(2)19-6-4-3-5-18(19)21(25-22(23)28)16-7-9-17(10-8-16)24-20(27)15-26-11-13-29-14-12-26/h3-10,21H,11-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKey
MLRWWLPZXUSTOO-UHFFFAOYSA-N
Compound name
N-[4-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]-2-morpholin-4-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.20523 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.21251 197.6
[M+Na]+ 416.19445 201.4
[M-H]- 392.19795 203.3
[M+NH4]+ 411.23905 205.8
[M+K]+ 432.16839 196.6
[M+H-H2O]+ 376.20249 186.0
[M+HCOO]- 438.20343 208.4
[M+CH3COO]- 452.21908 204.3
[M+Na-2H]- 414.17990 199.1
[M]+ 393.20468 191.8
[M]- 393.20578 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.