CID 3074307

2h-quinolizine, octahydro-1-((((7-methyl-1h-indol-3-yl)methyl)thio)methyl)-, (1r-trans)-

Structural Information

Molecular Formula
C20H28N2S
SMILES
CC1=C2C(=CC=C1)C(=CN2)CSC[C@@H]3CCCN4[C@@H]3CCCC4
InChI
InChI=1S/C20H28N2S/c1-15-6-4-8-18-17(12-21-20(15)18)14-23-13-16-7-5-11-22-10-3-2-9-19(16)22/h4,6,8,12,16,19,21H,2-3,5,7,9-11,13-14H2,1H3/t16-,19+/m0/s1
InChIKey
DPYZJSABGLRHEH-QFBILLFUSA-N
Compound name
(1R,9aR)-1-[(7-methyl-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

328.19733 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.204606 177.6
[M+Na]+ 351.186548 183.3
[M-H]- 327.190054 180.6
[M+NH4]+ 346.231153 192.8
[M+K]+ 367.160488 176.0
[M+H-H2O]+ 311.194590 169.3
[M+HCOO]- 373.195531 185.8
[M+CH3COO]- 387.211181 186.0
[M+Na-2H]- 349.171996 176.6
[M]+ 328.19678142 174.4
[M]- 328.19787858 174.4
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.