CID 334174

Ns00041821

Structural Information

Molecular Formula

C₂₁H₂₅NO₄

SMILES

CN1C=CC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC

InChI

InChI=1S/C21H25NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-9,11-13,17H,10H2,1-5H3

InChIKey

JTPHLUJGSNTOFP-UHFFFAOYSA-N

Compound name

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 355.17834 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	356.185616	186.3
[M+Na]+	378.167558	195.1
[M-H]-	354.171064	192.9
[M+NH4]+	373.212163	199.5
[M+K]+	394.141498	191.7
[M+H-H2O]+	338.175600	176.5
[M+HCOO]-	400.176541	205.8
[M+CH3COO]-	414.192191	218.9
[M+Na-2H]-	376.153006	188.4
[M]+	355.17779142	193.5
[M]-	355.17888858	193.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe