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]+ 316.190716 176.3
[M+Na]+ 338.172658 181.9
[M-H]- 314.176164 180.3
[M+NH4]+ 333.217263 189.8
[M+K]+ 354.146598 177.5
[M+H-H2O]+ 298.180700 167.2
[M+HCOO]- 360.181641 192.0
[M+CH3COO]- 374.197291 206.6
[M+Na-2H]- 336.158106 178.5
[M]+ 315.18289142 175.9
[M]- 315.18398858 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.