CID 495478

Nsc655938

Structural Information

Molecular Formula
C19H25NO3
SMILES
COC1=CCC=C(C1)CC2C3=CC(=C(C=C3CCN2)OC)OC
InChI
InChI=1S/C19H25NO3/c1-21-15-6-4-5-13(9-15)10-17-16-12-19(23-3)18(22-2)11-14(16)7-8-20-17/h5-6,11-12,17,20H,4,7-10H2,1-3H3
InChIKey
HULDQPCWZJKPAY-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1-[(5-methoxycyclohexa-1,4-dien-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 176.3
[M+Na]+ 338.17266 181.9
[M-H]- 314.17616 180.3
[M+NH4]+ 333.21726 189.8
[M+K]+ 354.14660 177.5
[M+H-H2O]+ 298.18070 167.2
[M+HCOO]- 360.18164 192.0
[M+CH3COO]- 374.19729 206.6
[M+Na-2H]- 336.15811 178.5
[M]+ 315.18289 175.9
[M]- 315.18399 175.9
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.