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 181.5
[M+Na]+ 388.17056 185.1
[M-H]- 364.17406 187.1
[M+NH4]+ 383.21516 194.0
[M+K]+ 404.14450 179.6
[M+H-H2O]+ 348.17860 171.4
[M+HCOO]- 410.17954 186.8
[M+CH3COO]- 424.19519 189.0
[M+Na-2H]- 386.15601 184.2
[M]+ 365.18079 177.0
[M]- 365.18189 177.0
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.