CID 101061738

Sdz-glc-756

Structural Information

Molecular Formula
C20H24N2S
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CC=CC=C3C2)CSC4=CC=CC=N4
InChI
InChI=1S/C20H24N2S/c1-22-13-15(14-23-20-8-4-5-9-21-20)10-18-11-16-6-2-3-7-17(16)12-19(18)22/h2-9,15,18-19H,10-14H2,1H3/t15-,18-,19-/m1/s1
InChIKey
JVCCQRRESBKGJS-ATZDWAIDSA-N
Compound name
(3R,4aR,10aR)-1-methyl-3-(pyridin-2-ylsulfanylmethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16602 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17330 175.1
[M+Na]+ 347.15524 180.9
[M-H]- 323.15874 179.0
[M+NH4]+ 342.19984 188.8
[M+K]+ 363.12918 174.0
[M+H-H2O]+ 307.16328 165.3
[M+HCOO]- 369.16422 183.7
[M+CH3COO]- 383.17987 183.7
[M+Na-2H]- 345.14069 177.5
[M]+ 324.16547 172.4
[M]- 324.16657 172.4
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.