CID 363091

Nsc627659

Structural Information

Molecular Formula
C27H31NO5
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=C(C(=C(C=C3)OC)OC)OC4=CC=CC=C4)OC)OC
InChI
InChI=1S/C27H31NO5/c1-28-14-13-18-16-24(30-3)25(31-4)17-21(18)22(28)15-19-11-12-23(29-2)27(32-5)26(19)33-20-9-7-6-8-10-20/h6-12,16-17,22H,13-15H2,1-5H3
InChIKey
XDEMIZFYUFGSFE-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxy-2-phenoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.2202 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.22748 213.0
[M+Na]+ 472.20942 219.6
[M-H]- 448.21292 221.8
[M+NH4]+ 467.25402 221.4
[M+K]+ 488.18336 215.7
[M+H-H2O]+ 432.21746 200.6
[M+HCOO]- 494.21840 230.0
[M+CH3COO]- 508.23405 236.3
[M+Na-2H]- 470.19487 212.5
[M]+ 449.21965 219.4
[M]- 449.22075 219.4
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.