CID 3088942

119607-22-6

Structural Information

Molecular Formula
C30H27Cl2NO2
SMILES
C1CN(CC2=CC=CC=C21)CCC(COC(=O)C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C30H27Cl2NO2/c31-25-12-13-28(29(32)18-25)30(34)35-20-24(27-11-5-9-22-7-3-4-10-26(22)27)15-17-33-16-14-21-6-1-2-8-23(21)19-33/h1-13,18,24H,14-17,19-20H2
InChIKey
FIWBYXNLCZCLLZ-UHFFFAOYSA-N
Compound name
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-1-ylbutyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.14188 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.14916 220.6
[M+Na]+ 526.13110 225.9
[M-H]- 502.13460 227.6
[M+NH4]+ 521.17570 228.1
[M+K]+ 542.10504 216.9
[M+H-H2O]+ 486.13914 208.7
[M+HCOO]- 548.14008 224.5
[M+CH3COO]- 562.15573 226.4
[M+Na-2H]- 524.11655 219.9
[M]+ 503.14133 223.5
[M]- 503.14243 223.5
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.