CID 45557

63938-05-6

Structural Information

Molecular Formula
C22H26ClNO4
SMILES
CC(=O)OC(CC1C2=CC(=C(C=C2CCN1C)OC)OC)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H26ClNO4/c1-14(25)28-20(15-5-7-17(23)8-6-15)13-19-18-12-22(27-4)21(26-3)11-16(18)9-10-24(19)2/h5-8,11-12,19-20H,9-10,13H2,1-4H3
InChIKey
AZBNIAQXVASCAM-UHFFFAOYSA-N
Compound name
[1-(4-chlorophenyl)-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.15503 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16231 195.1
[M+Na]+ 426.14425 202.1
[M-H]- 402.14775 200.7
[M+NH4]+ 421.18885 206.7
[M+K]+ 442.11819 197.6
[M+H-H2O]+ 386.15229 186.3
[M+HCOO]- 448.15323 206.6
[M+CH3COO]- 462.16888 224.8
[M+Na-2H]- 424.12970 194.0
[M]+ 403.15448 201.3
[M]- 403.15558 201.3
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.