CID 3037067

Bisobrin

Structural Information

Molecular Formula
C26H36N2O4
SMILES
COC1=C(C=C2[C@H](NCCC2=C1)CCCC[C@H]3C4=CC(=C(C=C4CCN3)OC)OC)OC
InChI
InChI=1S/C26H36N2O4/c1-29-23-13-17-9-11-27-21(19(17)15-25(23)31-3)7-5-6-8-22-20-16-26(32-4)24(30-2)14-18(20)10-12-28-22/h13-16,21-22,27-28H,5-12H2,1-4H3/t21-,22+
InChIKey
CYVSPLIJDCJRGR-SZPZYZBQSA-N
Compound name
(1S)-1-[4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

277
Patents

440.26752 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.274796 212.2
[M+Na]+ 463.256738 215.6
[M-H]- 439.260244 213.3
[M+NH4]+ 458.301343 219.2
[M+K]+ 479.230678 209.4
[M+H-H2O]+ 423.264780 200.7
[M+HCOO]- 485.265721 220.5
[M+CH3COO]- 499.281371 230.7
[M+Na-2H]- 461.242186 211.0
[M]+ 440.26697142 212.1
[M]- 440.26806858 212.1
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.