CID 3059761

5-isoquinolinamine, 3-(butoxymethyl)-n-(4,4a,5,10-tetrahydro-1h,3h-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (e)-2-butenedioate

Structural Information

Molecular Formula
C26H29N3OS
SMILES
CCCCOCC1=NC=C2C=CC(=CC2=C1)N=C3N4CC5=CC=CC=C5CC4CCS3
InChI
InChI=1S/C26H29N3OS/c1-2-3-11-30-18-24-14-22-13-23(9-8-20(22)16-27-24)28-26-29-17-21-7-5-4-6-19(21)15-25(29)10-12-31-26/h4-9,13-14,16,25H,2-3,10-12,15,17-18H2,1H3
InChIKey
FBFKQUCPRQCCHN-UHFFFAOYSA-N
Compound name
N-[3-(butoxymethyl)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

431.20312 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21040 200.7
[M+Na]+ 454.19234 205.3
[M-H]- 430.19584 205.8
[M+NH4]+ 449.23694 210.9
[M+K]+ 470.16628 197.6
[M+H-H2O]+ 414.20038 188.7
[M+HCOO]- 476.20132 209.6
[M+CH3COO]- 490.21697 207.3
[M+Na-2H]- 452.17779 204.1
[M]+ 431.20257 200.5
[M]- 431.20367 200.5
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.