CID 392599

Nsc693141

Structural Information

Molecular Formula
C22H26ClNO4
SMILES
COC1=C(C=C2C(=C1)CCN=C2CC3=CC(=C(C=C3CCCl)OC)OC)OC
InChI
InChI=1S/C22H26ClNO4/c1-25-19-10-14(5-7-23)16(12-21(19)27-3)9-18-17-13-22(28-4)20(26-2)11-15(17)6-8-24-18/h10-13H,5-9H2,1-4H3
InChIKey
BPTSKUBLYGIAFH-UHFFFAOYSA-N
Compound name
1-[[2-(2-chloroethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.15503 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16231 196.5
[M+Na]+ 426.14425 205.6
[M-H]- 402.14775 202.6
[M+NH4]+ 421.18885 208.6
[M+K]+ 442.11819 200.5
[M+H-H2O]+ 386.15229 187.1
[M+HCOO]- 448.15323 211.1
[M+CH3COO]- 462.16888 225.2
[M+Na-2H]- 424.12970 197.7
[M]+ 403.15448 206.3
[M]- 403.15558 206.3
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.