CID 3074310

9-(lupinylthio)xanthene

Structural Information

Molecular Formula
C23H27NOS
SMILES
C1CCN2CCC[C@H]([C@H]2C1)CSC3C4=CC=CC=C4OC5=CC=CC=C35
InChI
InChI=1S/C23H27NOS/c1-3-12-21-18(9-1)23(19-10-2-4-13-22(19)25-21)26-16-17-8-7-15-24-14-6-5-11-20(17)24/h1-4,9-10,12-13,17,20,23H,5-8,11,14-16H2/t17-,20+/m0/s1
InChIKey
HATRNZBPIOXPFY-FXAWDEMLSA-N
Compound name
(1R,9aR)-1-(9H-xanthen-9-ylsulfanylmethyl)-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

365.18134 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.18862 184.7
[M+Na]+ 388.17056 199.5
[M+NH4]+ 383.21516 196.2
[M+K]+ 404.14450 187.1
[M-H]- 364.17406 193.1
[M+Na-2H]- 386.15601 190.6
[M]+ 365.18079 190.0
[M]- 365.18189 190.0
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.