CID 3074306

(1r-trans)-octahydro-1-((((5-methoxy-1h-indol-3-yl)methyl)thio)methyl)-2h-quinolizine

Structural Information

Molecular Formula
C20H28N2OS
SMILES
COC1=CC2=C(C=C1)NC=C2CSC[C@@H]3CCCN4[C@@H]3CCCC4
InChI
InChI=1S/C20H28N2OS/c1-23-17-7-8-19-18(11-17)16(12-21-19)14-24-13-15-5-4-10-22-9-3-2-6-20(15)22/h7-8,11-12,15,20-21H,2-6,9-10,13-14H2,1H3/t15-,20+/m0/s1
InChIKey
JWCZBFZSKOLSGH-MGPUTAFESA-N
Compound name
(1R,9aR)-1-[(5-methoxy-1H-indol-3-yl)methylsulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19223 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19951 180.8
[M+Na]+ 367.18145 186.2
[M-H]- 343.18495 183.8
[M+NH4]+ 362.22605 195.2
[M+K]+ 383.15539 179.5
[M+H-H2O]+ 327.18949 172.5
[M+HCOO]- 389.19043 189.2
[M+CH3COO]- 403.20608 189.0
[M+Na-2H]- 365.16690 180.0
[M]+ 344.19168 179.0
[M]- 344.19278 179.0
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.