Bisobrin (C26H36N2O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Bisobrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe