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]+ 345.199506 180.8
[M+Na]+ 367.181448 186.2
[M-H]- 343.184954 183.8
[M+NH4]+ 362.226053 195.2
[M+K]+ 383.155388 179.5
[M+H-H2O]+ 327.189490 172.5
[M+HCOO]- 389.190431 189.2
[M+CH3COO]- 403.206081 189.0
[M+Na-2H]- 365.166896 180.0
[M]+ 344.19168142 179.0
[M]- 344.19277858 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.