CID 49767212

Schembl12825130

Structural Information

Molecular Formula
C31H29BrN2O2
SMILES
CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=CC5=C(C=CC(=C5)Br)NC4=O)O
InChI
InChI=1S/C31H29BrN2O2/c1-34(2)18-17-31(36,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)33-30(26)35/h3-16,19-20,29,36H,17-18H2,1-2H3,(H,33,35)
InChIKey
NRLCMIKRQXWSDJ-UHFFFAOYSA-N
Compound name
6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

540.14124 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.14852 228.7
[M+Na]+ 563.13046 235.2
[M-H]- 539.13396 238.2
[M+NH4]+ 558.17506 236.2
[M+K]+ 579.10440 222.0
[M+H-H2O]+ 523.13850 223.6
[M+HCOO]- 585.13944 241.0
[M+CH3COO]- 599.15509 236.0
[M+Na-2H]- 561.11591 232.8
[M]+ 540.14069 246.7
[M]- 540.14179 246.7
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.