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]+ 329.20461 177.6
[M+Na]+ 351.18655 183.3
[M-H]- 327.19005 180.6
[M+NH4]+ 346.23115 192.8
[M+K]+ 367.16049 176.0
[M+H-H2O]+ 311.19459 169.3
[M+HCOO]- 373.19553 185.8
[M+CH3COO]- 387.21118 186.0
[M+Na-2H]- 349.17200 176.6
[M]+ 328.19678 174.4
[M]- 328.19788 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.