CID 3038902

Brn 0463641

Structural Information

Molecular Formula
C27H30N2O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC3=C2CCN(C3)CCC4=CC=CC=C4
InChI
InChI=1S/C27H30N2O4/c1-31-24-16-21(17-25(32-2)26(24)33-3)27(30)28-23-11-7-10-20-18-29(15-13-22(20)23)14-12-19-8-5-4-6-9-19/h4-11,16-17H,12-15,18H2,1-3H3,(H,28,30)
InChIKey
PINQHKRQJXTFOC-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.22055 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.22783 210.9
[M+Na]+ 469.20977 215.0
[M-H]- 445.21327 218.9
[M+NH4]+ 464.25437 218.4
[M+K]+ 485.18371 210.2
[M+H-H2O]+ 429.21781 198.5
[M+HCOO]- 491.21875 228.0
[M+CH3COO]- 505.23440 236.3
[M+Na-2H]- 467.19522 211.4
[M]+ 446.22000 213.1
[M]- 446.22110 213.1
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.