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
1
Annotation Hits

3
References

271
Patents

440.26752 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.27480 212.2
[M+Na]+ 463.25674 215.6
[M-H]- 439.26024 213.3
[M+NH4]+ 458.30134 219.2
[M+K]+ 479.23068 209.4
[M+H-H2O]+ 423.26478 200.7
[M+HCOO]- 485.26572 220.5
[M+CH3COO]- 499.28137 230.7
[M+Na-2H]- 461.24219 211.0
[M]+ 440.26697 212.1
[M]- 440.26807 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.