CID 3059762

5-isoquinolinamine, 3-((octyloxy)methyl)-n-(4,4a,5,10-tetrahydro-1h,3h-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-

Structural Information

Molecular Formula
C30H37N3OS
SMILES
CCCCCCCCOCC1=NC=C2C=CC(=CC2=C1)N=C3N4CC5=CC=CC=C5CC4CCS3
InChI
InChI=1S/C30H37N3OS/c1-2-3-4-5-6-9-15-34-22-28-18-26-17-27(13-12-24(26)20-31-28)32-30-33-21-25-11-8-7-10-23(25)19-29(33)14-16-35-30/h7-8,10-13,17-18,20,29H,2-6,9,14-16,19,21-22H2,1H3
InChIKey
HSUNNJQXBCFXHN-UHFFFAOYSA-N
Compound name
N-[3-(octoxymethyl)isoquinolin-6-yl]-4,4a,5,10-tetrahydro-3H-[1,3]thiazino[3,4-b]isoquinolin-1-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.26575 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.27303 220.2
[M+Na]+ 510.25497 234.4
[M+NH4]+ 505.29957 229.3
[M+K]+ 526.22891 220.1
[M-H]- 486.25847 227.1
[M+Na-2H]- 508.24042 226.2
[M]+ 487.26520 224.9
[M]- 487.26630 224.9
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.