CID 3074308

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

Structural Information

Molecular Formula
C25H30N2S
SMILES
C1CCN2CCC[C@H]([C@H]2C1)CSCC3=C(NC4=CC=CC=C43)C5=CC=CC=C5
InChI
InChI=1S/C25H30N2S/c1-2-9-19(10-3-1)25-22(21-12-4-5-13-23(21)26-25)18-28-17-20-11-8-16-27-15-7-6-14-24(20)27/h1-5,9-10,12-13,20,24,26H,6-8,11,14-18H2/t20-,24+/m0/s1
InChIKey
MEABVBHTTKSDDL-GBXCKJPGSA-N
Compound name
(1R,9aR)-1-[(2-phenyl-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

390.21298 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.22026 192.3
[M+Na]+ 413.20220 197.1
[M-H]- 389.20570 198.0
[M+NH4]+ 408.24680 204.2
[M+K]+ 429.17614 188.2
[M+H-H2O]+ 373.21024 182.4
[M+HCOO]- 435.21118 200.3
[M+CH3COO]- 449.22683 199.5
[M+Na-2H]- 411.18765 191.1
[M]+ 390.21243 188.1
[M]- 390.21353 188.1
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.