CID 3048895

Brn 0458220

Structural Information

Molecular Formula
C27H37N3O2
SMILES
CCCCN(CCCC)CC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3C(C(=O)N2)(C)C
InChI
InChI=1S/C27H37N3O2/c1-5-7-17-30(18-8-6-2)19-24(31)28-21-15-13-20(14-16-21)25-22-11-9-10-12-23(22)27(3,4)26(32)29-25/h9-16,25H,5-8,17-19H2,1-4H3,(H,28,31)(H,29,32)
InChIKey
ACOUIJHLOAHEOI-UHFFFAOYSA-N
Compound name
2-(dibutylamino)-N-[4-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.28857 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.29585 211.3
[M+Na]+ 458.27779 214.1
[M-H]- 434.28129 215.8
[M+NH4]+ 453.32239 221.7
[M+K]+ 474.25173 208.6
[M+H-H2O]+ 418.28583 201.0
[M+HCOO]- 480.28677 227.4
[M+CH3COO]- 494.30242 239.6
[M+Na-2H]- 456.26324 210.8
[M]+ 435.28802 211.7
[M]- 435.28912 211.7
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.