CID 15548

1699-51-0

Structural Information

Molecular Formula
C21H27NO4
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
InChI
InChI=1S/C21H27NO4/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/h6-7,11-13,17H,8-10H2,1-5H3
InChIKey
KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

162
References

507
Patents

357.194 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.20128 187.3
[M+Na]+ 380.18322 195.0
[M-H]- 356.18672 193.4
[M+NH4]+ 375.22782 200.3
[M+K]+ 396.15716 191.8
[M+H-H2O]+ 340.19126 177.6
[M+HCOO]- 402.19220 205.3
[M+CH3COO]- 416.20785 219.2
[M+Na-2H]- 378.16867 188.4
[M]+ 357.19345 193.0
[M]- 357.19455 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe